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(1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bS,13aR,13bR)-8-(hydroxymethyl)-3a,5a,5b,7a,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,9,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol

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 486b8c3f-f6c3-417f-ac2c-c6568c8b2278
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bS,13aR,13bR)-8-(hydroxymethyl)-3a,5a,5b,7a,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,9,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H52O2/c1-20(2)21-11-13-26(3)15-16-27(4)22(25(21)26)9-10-23-28(27,5)17-18-31(8)29(23,6)14-12-24(33)30(31,7)19-32/h21-25,32-33H,1,9-19H2,2-8H3/t21-,22+,23-,24-,25+,26+,27+,28+,29+,30+,31+/m0/s1
InChI Key IHJCMBGITOYLEI-PCLTUVHYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52O2
Molecular Weight 456.70 g/mol
Exact Mass 456.396730897 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 9.60
Atomic LogP (AlogP) 7.39
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bS,13aR,13bR)-8-(hydroxymethyl)-3a,5a,5b,7a,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,9,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9900 99.00%
Caco-2 - 0.5575 55.75%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.7094 70.94%
OATP2B1 inhibitior - 0.5788 57.88%
OATP1B1 inhibitior + 0.9017 90.17%
OATP1B3 inhibitior + 0.9427 94.27%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6768 67.68%
BSEP inhibitior + 0.8109 81.09%
P-glycoprotein inhibitior - 0.7482 74.82%
P-glycoprotein substrate - 0.6488 64.88%
CYP3A4 substrate + 0.6484 64.84%
CYP2C9 substrate - 0.6284 62.84%
CYP2D6 substrate - 0.7222 72.22%
CYP3A4 inhibition - 0.8805 88.05%
CYP2C9 inhibition - 0.8532 85.32%
CYP2C19 inhibition - 0.8390 83.90%
CYP2D6 inhibition - 0.9273 92.73%
CYP1A2 inhibition - 0.8422 84.22%
CYP2C8 inhibition + 0.5277 52.77%
CYP inhibitory promiscuity - 0.7277 72.77%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6304 63.04%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9020 90.20%
Skin irritation - 0.5753 57.53%
Skin corrosion - 0.9536 95.36%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6697 66.97%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.7924 79.24%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5475 54.75%
Acute Oral Toxicity (c) III 0.4834 48.34%
Estrogen receptor binding + 0.7952 79.52%
Androgen receptor binding + 0.7913 79.13%
Thyroid receptor binding + 0.6067 60.67%
Glucocorticoid receptor binding + 0.7836 78.36%
Aromatase binding + 0.7309 73.09%
PPAR gamma + 0.5875 58.75%
Honey bee toxicity - 0.6551 65.51%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9689 96.89%

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
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.15% 96.61%
CHEMBL233 P35372 Mu opioid receptor 92.98% 97.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.88% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.47% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.30% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.60% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.19% 94.45%
CHEMBL206 P03372 Estrogen receptor alpha 88.31% 97.64%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.01% 100.00%
CHEMBL2581 P07339 Cathepsin D 87.93% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.56% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 87.44% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.45% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.01% 97.50%
CHEMBL259 P32245 Melanocortin receptor 4 83.01% 95.38%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.97% 92.86%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.16% 95.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.92% 96.95%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 81.53% 95.42%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.12% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 80.43% 94.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.39% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.08% 91.11%

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.
Salvia palaestina

Cross-Links

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PubChem 163192990
LOTUS LTS0186473
wikiData Q105113078