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(1S,2S,4S,5S,7R,8S,9R,10S,16R,28E,33S,34S,36R,37R)-4,9,33-trihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone

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 a3281b2c-2fd8-4e7b-9142-8e0943888174
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,2S,4S,5S,7R,8S,9R,10S,16R,28E,33S,34S,36R,37R)-4,9,33-trihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone
SMILES (Canonical) CC1=CCOC(=O)CCC(=O)OCC2=C3CC4C(C5CC5C4(COC1=O)O)(C6C3(C7=C8C(C9CC9C8(C6)O)(C(C1(C7=C(C(=O)O1)C)OC)O)C)OC2=O)C
SMILES (Isomeric) C/C/1=C\COC(=O)CCC(=O)OCC2=C3C[C@@H]4[C@]([C@@H]5C[C@@H]5[C@]4(COC1=O)O)([C@H]6[C@@]3(C7=C8[C@]([C@@H]9C[C@@H]9[C@]8(C6)O)([C@H]([C@@]1(C7=C(C(=O)O1)C)OC)O)C)OC2=O)C
InChI InChI=1S/C40H44O14/c1-16-8-9-50-26(41)6-7-27(42)51-14-18-19-12-24-35(3,20-10-23(20)38(24,48)15-52-31(16)43)25-13-37(47)22-11-21(22)36(4)30(37)29(39(19,25)53-33(18)45)28-17(2)32(44)54-40(28,49-5)34(36)46/h8,20-25,34,46-48H,6-7,9-15H2,1-5H3/b16-8+/t20-,21-,22+,23+,24-,25+,34-,35+,36+,37+,38+,39+,40+/m1/s1
InChI Key NASSYBOEZYWDCR-CTCIEULHSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C40H44O14
Molecular Weight 748.80 g/mol
Exact Mass 748.27310607 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP -0.90
Atomic LogP (AlogP) 1.65
H-Bond Acceptor 14
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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CHEBI:69791
Q27138134

2D Structure

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2D Structure of (1S,2S,4S,5S,7R,8S,9R,10S,16R,28E,33S,34S,36R,37R)-4,9,33-trihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9743 97.43%
Caco-2 - 0.8420 84.20%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8383 83.83%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.8367 83.67%
OATP1B3 inhibitior + 0.9690 96.90%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5521 55.21%
BSEP inhibitior + 0.9537 95.37%
P-glycoprotein inhibitior + 0.7790 77.90%
P-glycoprotein substrate + 0.6739 67.39%
CYP3A4 substrate + 0.7409 74.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8903 89.03%
CYP3A4 inhibition - 0.8388 83.88%
CYP2C9 inhibition - 0.8464 84.64%
CYP2C19 inhibition - 0.9035 90.35%
CYP2D6 inhibition - 0.9419 94.19%
CYP1A2 inhibition - 0.8700 87.00%
CYP2C8 inhibition + 0.7471 74.71%
CYP inhibitory promiscuity - 0.9456 94.56%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.5372 53.72%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9107 91.07%
Skin irritation - 0.5633 56.33%
Skin corrosion - 0.9348 93.48%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4449 44.49%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5269 52.69%
skin sensitisation - 0.8842 88.42%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.6639 66.39%
Acute Oral Toxicity (c) I 0.3788 37.88%
Estrogen receptor binding + 0.7748 77.48%
Androgen receptor binding + 0.7548 75.48%
Thyroid receptor binding + 0.5131 51.31%
Glucocorticoid receptor binding + 0.7578 75.78%
Aromatase binding + 0.6966 69.66%
PPAR gamma + 0.7463 74.63%
Honey bee toxicity - 0.6652 66.52%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9520 95.20%

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 99.01% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.26% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.96% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.99% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.24% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.58% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.45% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.27% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.80% 100.00%
CHEMBL1871 P10275 Androgen Receptor 87.69% 96.43%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.26% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.19% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.05% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.74% 86.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.66% 82.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.72% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 82.23% 94.73%
CHEMBL1902 P62942 FK506-binding protein 1A 81.37% 97.05%
CHEMBL5028 O14672 ADAM10 81.35% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.59% 96.47%

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.
Chloranthus serratus

Cross-Links

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PubChem 70698149
NPASS NPC192334
ChEMBL CHEMBL3809007
LOTUS LTS0141119
wikiData Q27138134