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Acalyphidin D1

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 92589739-9f1a-4177-9d20-a32d35e0c8f8
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1S,8S,9R,27S,29S,30S,39S)-1,2,2,14,15,16,19,20,21,35,36-undecahydroxy-3,6,11,24,32-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl] 2-[[(1S,8R,9S,27R,29S,30R,39R)-1,2,2,14,15,16,19,20,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C82H54O54/c83-24-1-14(2-25(84)45(24)93)67(106)133-77-65-63-59(127-74(113)21-10-35(91)79(116,117)81(120)43(21)41-18(72(111)131-65)6-30(89)50(98)61(41)135-81)33(125-77)13-123-69(108)20-9-32(52(100)56(104)40(20)39-17(71(110)129-63)5-28(87)48(96)55(39)103)124-58-23(8-29(88)49(97)57(58)105)76(115)134-78-66-64-60(128-75(114)22-11-36(92)80(118,119)82(121)44(22)42-19(73(112)132-66)7-31(90)51(99)62(42)136-82)34(126-78)12-122-68(107)15-3-26(85)46(94)53(101)37(15)38-16(70(109)130-64)4-27(86)47(95)54(38)102/h1-11,33-34,43-44,59-60,63-66,77-78,83-90,93-105,116-121H,12-13H2/t33-,34+,43+,44-,59-,60+,63+,64-,65-,66+,77+,78+,81+,82+/m1/s1
InChI Key KOHCHAZCVWCDRH-CUJLTFOLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C82H54O54
Molecular Weight 1903.30 g/mol
Exact Mass 1902.1479412 g/mol
Topological Polar Surface Area (TPSA) 890.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -1.80
H-Bond Acceptor 54
H-Bond Donor 27
Rotatable Bonds 6

Synonyms

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RefChem:108675
222851-29-8
((1S,8S,9R,27S,29S,30S,39S)-1,2,2,14,15,16,19,20,21,35,36-undecahydroxy-3,6,11,24,32-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo(35.2.1.05,39.08,27.09,30.012,17.018,23.033,38)tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl) 2-(((1S,8R,9S,27R,29S,30R,39R)-1,2,2,14,15,16,19,20,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo(35.2.1.05,39.08,27.09,30.012,17.018,23.033,38)tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl)oxy)-3,4,5-trihydroxybenzoate
(1S,8S,9R,27S,29S,30S,39S)-1,2,2,14,15,16,19,20,21,35,36-Undecahydroxy-3,6,11,24,32-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo(35.2.1.0,.0,.0,.0,.0,.0,)tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl 2-(((1S,8R,9S,27R,29S,30R,39R)-1,2,2,14,15,16,19,20,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyloxy)-7,10,25,28,31,40-hexaoxaoctacyclo(35.2.1.0,.0,.0,.0,.0,.0,)tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl)oxy)-3,4,5-trihydroxybenzoic acid
(1S,8S,9R,27S,29S,30S,39S)-1,2,2,14,15,16,19,20,21,35,36-Undecahydroxy-3,6,11,24,32-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0,.0,.0,.0,.0,.0,]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl 2-{[(1S,8R,9S,27R,29S,30R,39R)-1,2,2,14,15,16,19,20,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyloxy)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0,.0,.0,.0,.0,.0,]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy}-3,4,5-trihydroxybenzoic acid
[(1S,8S,9R,27S,29S,30S,39S)-1,2,2,14,15,16,19,20,21,35,36-undecahydroxy-3,6,11,24,32-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl] 2-[[(1S,8R,9S,27R,29S,30R,39R)-1,2,2,14,15,16,19,20,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-trihydroxybenzoate

2D Structure

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2D Structure of Acalyphidin D1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8047 80.47%
Caco-2 - 0.8547 85.47%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7331 73.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7733 77.33%
OATP1B3 inhibitior + 0.9476 94.76%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9259 92.59%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.6897 68.97%
CYP3A4 substrate + 0.7187 71.87%
CYP2C9 substrate - 0.8001 80.01%
CYP2D6 substrate - 0.8698 86.98%
CYP3A4 inhibition - 0.8039 80.39%
CYP2C9 inhibition - 0.5646 56.46%
CYP2C19 inhibition + 0.5321 53.21%
CYP2D6 inhibition - 0.8032 80.32%
CYP1A2 inhibition - 0.7331 73.31%
CYP2C8 inhibition + 0.8225 82.25%
CYP inhibitory promiscuity - 0.6494 64.94%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5302 53.02%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.7628 76.28%
Skin corrosion - 0.9322 93.22%
Ames mutagenesis - 0.5254 52.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7433 74.33%
Micronuclear + 0.7933 79.33%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.7164 71.64%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8083 80.83%
Acute Oral Toxicity (c) III 0.4729 47.29%
Estrogen receptor binding + 0.6141 61.41%
Androgen receptor binding + 0.7695 76.95%
Thyroid receptor binding + 0.7213 72.13%
Glucocorticoid receptor binding + 0.7359 73.59%
Aromatase binding + 0.7091 70.91%
PPAR gamma + 0.7542 75.42%
Honey bee toxicity - 0.6890 68.90%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5751 57.51%
Fish aquatic toxicity + 0.9769 97.69%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.28% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.61% 95.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 94.45% 83.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.70% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 91.50% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.10% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.42% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.16% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.83% 97.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.43% 99.23%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.96% 94.42%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.90% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.66% 95.89%
CHEMBL2535 P11166 Glucose transporter 86.44% 98.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.13% 99.15%
CHEMBL2581 P07339 Cathepsin D 85.94% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 85.70% 91.19%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.95% 96.00%
CHEMBL3194 P02766 Transthyretin 84.76% 90.71%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.62% 95.78%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.67% 99.17%
CHEMBL220 P22303 Acetylcholinesterase 82.28% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.75% 92.94%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.03% 91.07%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Acalypha hispida

Cross-Links

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PubChem 154496094
LOTUS LTS0035447
wikiData Q105143821