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(2S,3S,4S,5S,6R)-2-[2-[(2S,4aS,8aS)-6-[(3S,4aR,5R,6aR,7R,9aR,9bS)-5-hydroxy-3-(2-hydroxypropan-2-yl)-6a,9b-dimethyl-1,2,3,4a,5,6,7,8,9,9a-decahydrocyclopenta[f]chromen-7-yl]-4a-methyl-2,3,4,7,8,8a-hexahydrochromen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 66ad7344-308a-444f-897c-582847796ec1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3S,4S,5S,6R)-2-[2-[(2S,4aS,8aS)-6-[(3S,4aR,5R,6aR,7R,9aR,9bS)-5-hydroxy-3-(2-hydroxypropan-2-yl)-6a,9b-dimethyl-1,2,3,4a,5,6,7,8,9,9a-decahydrocyclopenta[f]chromen-7-yl]-4a-methyl-2,3,4,7,8,8a-hexahydrochromen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H60O10/c1-32(2,42)24-13-15-35(6)23-10-9-20(36(23,7)17-21(38)30(35)45-24)19-8-11-26-34(5,16-19)14-12-25(44-26)33(3,4)46-31-29(41)28(40)27(39)22(18-37)43-31/h16,20-31,37-42H,8-15,17-18H2,1-7H3/t20-,21-,22-,23+,24+,25+,26+,27-,28+,29+,30+,31+,34+,35+,36-/m1/s1
InChI Key KBFVMRXWPIZGAA-HTAATXEXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H60O10
Molecular Weight 652.90 g/mol
Exact Mass 652.41864811 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.98
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,4S,5S,6R)-2-[2-[(2S,4aS,8aS)-6-[(3S,4aR,5R,6aR,7R,9aR,9bS)-5-hydroxy-3-(2-hydroxypropan-2-yl)-6a,9b-dimethyl-1,2,3,4a,5,6,7,8,9,9a-decahydrocyclopenta[f]chromen-7-yl]-4a-methyl-2,3,4,7,8,8a-hexahydrochromen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8261 82.61%
Caco-2 - 0.8419 84.19%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7755 77.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8720 87.20%
OATP1B3 inhibitior + 0.8648 86.48%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.5143 51.43%
P-glycoprotein inhibitior + 0.7220 72.20%
P-glycoprotein substrate - 0.5310 53.10%
CYP3A4 substrate + 0.6984 69.84%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8459 84.59%
CYP3A4 inhibition - 0.9014 90.14%
CYP2C9 inhibition - 0.8439 84.39%
CYP2C19 inhibition - 0.9171 91.71%
CYP2D6 inhibition - 0.9380 93.80%
CYP1A2 inhibition - 0.9043 90.43%
CYP2C8 inhibition + 0.6278 62.78%
CYP inhibitory promiscuity - 0.8844 88.44%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6578 65.78%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9236 92.36%
Skin irritation - 0.5768 57.68%
Skin corrosion - 0.9471 94.71%
Ames mutagenesis - 0.7216 72.16%
Human Ether-a-go-go-Related Gene inhibition + 0.7331 73.31%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.5693 56.93%
skin sensitisation - 0.9053 90.53%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.8043 80.43%
Acute Oral Toxicity (c) I 0.7359 73.59%
Estrogen receptor binding + 0.6244 62.44%
Androgen receptor binding + 0.7498 74.98%
Thyroid receptor binding - 0.5600 56.00%
Glucocorticoid receptor binding + 0.6283 62.83%
Aromatase binding + 0.6417 64.17%
PPAR gamma + 0.6612 66.12%
Honey bee toxicity - 0.7632 76.32%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9473 94.73%

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 98.95% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.99% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.59% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.27% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.02% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.67% 95.89%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 90.10% 83.57%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.14% 96.61%
CHEMBL1977 P11473 Vitamin D receptor 86.59% 99.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.56% 100.00%
CHEMBL2581 P07339 Cathepsin D 86.49% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.25% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.51% 96.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.86% 96.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.21% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.37% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 81.04% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 80.44% 97.79%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.16% 97.28%

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 24894983
LOTUS LTS0104015
wikiData Q105138168