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(3S,5R,10S,13S,14S,17S)-17-[(E,2S)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-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 3419312d-b065-485d-8c20-aa23c11a8742
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,5R,10S,13S,14S,17S)-17-[(E,2S)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES (Canonical) CC(CCC=C(C)CO)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
SMILES (Isomeric) C[C@@H](CC/C=C(\C)/CO)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
InChI InChI=1S/C30H50O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,21-22,25-26,31-32H,8,10-19H2,1-7H3/b20-9+/t21-,22-,25-,26-,28+,29-,30+/m0/s1
InChI Key DLYSUCFWWJEGFQ-DZIBLILQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O2
Molecular Weight 442.70 g/mol
Exact Mass 442.381080833 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 7.70
Atomic LogP (AlogP) 7.45
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,5R,10S,13S,14S,17S)-17-[(E,2S)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9971 99.71%
Caco-2 + 0.6364 63.64%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5908 59.08%
OATP2B1 inhibitior - 0.7203 72.03%
OATP1B1 inhibitior + 0.8297 82.97%
OATP1B3 inhibitior + 0.9728 97.28%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5885 58.85%
BSEP inhibitior + 0.8848 88.48%
P-glycoprotein inhibitior - 0.5222 52.22%
P-glycoprotein substrate - 0.6674 66.74%
CYP3A4 substrate + 0.6502 65.02%
CYP2C9 substrate - 0.6284 62.84%
CYP2D6 substrate - 0.7222 72.22%
CYP3A4 inhibition - 0.8815 88.15%
CYP2C9 inhibition - 0.9103 91.03%
CYP2C19 inhibition - 0.9029 90.29%
CYP2D6 inhibition - 0.9235 92.35%
CYP1A2 inhibition - 0.9024 90.24%
CYP2C8 inhibition - 0.6441 64.41%
CYP inhibitory promiscuity - 0.6166 61.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6228 62.28%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9535 95.35%
Skin irritation - 0.5875 58.75%
Skin corrosion - 0.9653 96.53%
Ames mutagenesis - 0.7137 71.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7648 76.48%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.7414 74.14%
skin sensitisation - 0.6794 67.94%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6663 66.63%
Acute Oral Toxicity (c) III 0.7930 79.30%
Estrogen receptor binding + 0.7583 75.83%
Androgen receptor binding + 0.7796 77.96%
Thyroid receptor binding + 0.7573 75.73%
Glucocorticoid receptor binding + 0.8342 83.42%
Aromatase binding + 0.7699 76.99%
PPAR gamma + 0.6881 68.81%
Honey bee toxicity - 0.7964 79.64%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9704 97.04%

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
CHEMBL2581 P07339 Cathepsin D 97.16% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.05% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.79% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.04% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.14% 100.00%
CHEMBL325 Q13547 Histone deacetylase 1 91.00% 95.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.73% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.70% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.01% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 86.52% 94.75%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.16% 91.71%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 83.95% 95.71%
CHEMBL233 P35372 Mu opioid receptor 83.90% 97.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.84% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.69% 93.56%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 83.46% 96.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.26% 90.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.08% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.29% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.33% 98.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.14% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.04% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.93% 92.62%
CHEMBL1873 P00750 Tissue-type plasminogen activator 80.40% 93.33%

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.
Pistacia terebinthus

Cross-Links

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PubChem 163021121
LOTUS LTS0029183
wikiData Q104984884