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(2S,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7S,7aS,11aS,11bR,12R,13aR,13bS)-7,12-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol

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 70e7b402-a523-4ec6-88a1-3c1bb532d4d8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Hopanoids > Bacteriohopanoids
IUPAC Name (2S,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7S,7aS,11aS,11bR,12R,13aR,13bS)-7,12-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H62O6/c1-20(9-10-23(37)28(41)26(40)19-36)21-11-15-32(4)22(21)12-16-34(6)27(32)17-24(38)30-33(5)14-8-13-31(2,3)29(33)25(39)18-35(30,34)7/h20-30,36-41H,8-19H2,1-7H3/t20-,21-,22+,23-,24-,25+,26+,27-,28-,29+,30-,32+,33+,34-,35-/m1/s1
InChI Key SOEMYPMZGSJPGS-SNXJQMEWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H62O6
Molecular Weight 578.90 g/mol
Exact Mass 578.45463969 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 4.91
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7S,7aS,11aS,11bR,12R,13aR,13bS)-7,12-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9467 94.67%
Caco-2 - 0.8060 80.60%
Blood Brain Barrier + 0.5885 58.85%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5989 59.89%
OATP2B1 inhibitior - 0.5736 57.36%
OATP1B1 inhibitior + 0.8241 82.41%
OATP1B3 inhibitior + 0.9185 91.85%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7650 76.50%
BSEP inhibitior - 0.8317 83.17%
P-glycoprotein inhibitior + 0.5935 59.35%
P-glycoprotein substrate - 0.5590 55.90%
CYP3A4 substrate + 0.7045 70.45%
CYP2C9 substrate - 0.6198 61.98%
CYP2D6 substrate - 0.7208 72.08%
CYP3A4 inhibition - 0.8994 89.94%
CYP2C9 inhibition - 0.8195 81.95%
CYP2C19 inhibition - 0.8777 87.77%
CYP2D6 inhibition - 0.9647 96.47%
CYP1A2 inhibition - 0.8005 80.05%
CYP2C8 inhibition - 0.5861 58.61%
CYP inhibitory promiscuity - 0.9508 95.08%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7484 74.84%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9193 91.93%
Skin irritation - 0.5746 57.46%
Skin corrosion - 0.9567 95.67%
Ames mutagenesis - 0.7551 75.51%
Human Ether-a-go-go-Related Gene inhibition + 0.7030 70.30%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.6979 69.79%
skin sensitisation - 0.8578 85.78%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8844 88.44%
Acute Oral Toxicity (c) III 0.6282 62.82%
Estrogen receptor binding + 0.6398 63.98%
Androgen receptor binding + 0.7679 76.79%
Thyroid receptor binding - 0.5081 50.81%
Glucocorticoid receptor binding + 0.6354 63.54%
Aromatase binding + 0.6306 63.06%
PPAR gamma + 0.5793 57.93%
Honey bee toxicity - 0.8095 80.95%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9059 90.59%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.78% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.46% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.90% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.73% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.14% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.20% 100.00%
CHEMBL2581 P07339 Cathepsin D 90.56% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 90.14% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.26% 94.45%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.00% 98.05%
CHEMBL1871 P10275 Androgen Receptor 86.45% 96.43%
CHEMBL1937 Q92769 Histone deacetylase 2 85.87% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.60% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.28% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.06% 93.04%
CHEMBL237 P41145 Kappa opioid receptor 81.84% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.28% 95.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.63% 98.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.62% 90.08%
CHEMBL221 P23219 Cyclooxygenase-1 80.60% 90.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.54% 96.61%

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.
There are no matching plants.

Cross-Links

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PubChem 163038770
LOTUS LTS0020550
wikiData Q105256901