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(3S)-5-[(E,2R)-5-[(1S,3R,5S,7R,9S,11R,14R,16S,17S,18R,20S,21S,22Z,25R,27S,29R,31S,34R,35S,37R,39S,41R)-35-[(2R)-3-[(2S,4R,5S)-5-[(2S)-1-carboxypropan-2-yl]-4-methyloxolan-2-yl]-2-hydroxypropyl]-17,34-dihydroxy-9,18,21,27,29-pentamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-11-yl]-2,4-dimethylpent-3-enoxy]-3-methyl-5-oxopentanoic acid

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 51f3b841-7ef2-4251-872f-2066dbed7f55
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name (3S)-5-[(E,2R)-5-[(1S,3R,5S,7R,9S,11R,14R,16S,17S,18R,20S,21S,22Z,25R,27S,29R,31S,34R,35S,37R,39S,41R)-35-[(2R)-3-[(2S,4R,5S)-5-[(2S)-1-carboxypropan-2-yl]-4-methyloxolan-2-yl]-2-hydroxypropyl]-17,34-dihydroxy-9,18,21,27,29-pentamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-11-yl]-2,4-dimethylpent-3-enoxy]-3-methyl-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C65H100O19/c1-33(19-35(3)31-74-57(72)22-34(2)21-55(68)69)20-46-37(5)24-52-62(8,83-46)30-50-60(80-52)61(73)65(11)54(78-50)29-49-59(84-65)36(4)13-12-14-44-43(76-49)17-18-51-63(9,81-44)32-64(10)53(79-51)28-48-45(82-64)16-15-42(67)47(77-48)27-40(66)26-41-23-38(6)58(75-41)39(7)25-56(70)71/h12-13,19,34-36,38-54,58-61,66-67,73H,5,14-18,20-32H2,1-4,6-11H3,(H,68,69)(H,70,71)/b13-12-,33-19+/t34-,35+,36-,38+,39-,40+,41-,42+,43-,44+,45-,46+,47-,48+,49+,50+,51+,52+,53-,54-,58-,59-,60+,61-,62-,63-,64+,65-/m0/s1
InChI Key PAZSGUQEBJPONR-YYANGKGVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C65H100O19
Molecular Weight 1185.50 g/mol
Exact Mass 1184.68588096 g/mol
Topological Polar Surface Area (TPSA) 254.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 7.89
H-Bond Acceptor 17
H-Bond Donor 5
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S)-5-[(E,2R)-5-[(1S,3R,5S,7R,9S,11R,14R,16S,17S,18R,20S,21S,22Z,25R,27S,29R,31S,34R,35S,37R,39S,41R)-35-[(2R)-3-[(2S,4R,5S)-5-[(2S)-1-carboxypropan-2-yl]-4-methyloxolan-2-yl]-2-hydroxypropyl]-17,34-dihydroxy-9,18,21,27,29-pentamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-11-yl]-2,4-dimethylpent-3-enoxy]-3-methyl-5-oxopentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9569 95.69%
Caco-2 - 0.8621 86.21%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8035 80.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8076 80.76%
OATP1B3 inhibitior + 0.9311 93.11%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7418 74.18%
BSEP inhibitior + 0.9776 97.76%
P-glycoprotein inhibitior + 0.7456 74.56%
P-glycoprotein substrate + 0.8325 83.25%
CYP3A4 substrate + 0.7574 75.74%
CYP2C9 substrate - 0.8380 83.80%
CYP2D6 substrate - 0.8709 87.09%
CYP3A4 inhibition - 0.6880 68.80%
CYP2C9 inhibition - 0.7919 79.19%
CYP2C19 inhibition - 0.8913 89.13%
CYP2D6 inhibition - 0.9540 95.40%
CYP1A2 inhibition - 0.8531 85.31%
CYP2C8 inhibition + 0.8309 83.09%
CYP inhibitory promiscuity - 0.9220 92.20%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5584 55.84%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8983 89.83%
Skin irritation + 0.6483 64.83%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.6644 66.44%
Human Ether-a-go-go-Related Gene inhibition + 0.7307 73.07%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.9084 90.84%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7689 76.89%
Acute Oral Toxicity (c) I 0.5654 56.54%
Estrogen receptor binding + 0.7728 77.28%
Androgen receptor binding + 0.7647 76.47%
Thyroid receptor binding + 0.6738 67.38%
Glucocorticoid receptor binding + 0.8177 81.77%
Aromatase binding + 0.6563 65.63%
PPAR gamma + 0.8226 82.26%
Honey bee toxicity - 0.6107 61.07%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9915 99.15%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.33% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.38% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.23% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.72% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.21% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.85% 89.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.55% 97.21%
CHEMBL4302 P08183 P-glycoprotein 1 92.51% 92.98%
CHEMBL3401 O75469 Pregnane X receptor 90.89% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 89.63% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.96% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.88% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.81% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.03% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.80% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.67% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.42% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.34% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.48% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.38% 89.05%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.19% 85.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.43% 95.58%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.18% 95.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.96% 96.00%
CHEMBL1801 P00747 Plasminogen 83.43% 92.44%
CHEMBL221 P23219 Cyclooxygenase-1 83.29% 90.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.79% 99.15%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.78% 97.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.76% 89.34%
CHEMBL4208 P20618 Proteasome component C5 82.62% 90.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.37% 91.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.87% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.66% 99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10558265
LOTUS LTS0138168
wikiData Q104203007