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[17-(5-Hydroxy-6-methylhepta-1,6-dien-2-yl)-8,10,14-trimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

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 713f0391-97ab-4a57-aef6-7af03bebad76
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-8,10,14-trimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC(=C)C(CCC(=C)C1CCC2(C1CCC3C2(CCC4C3(CCC(C4)OC(=O)C)C)C)C)O
SMILES (Isomeric) CC(=C)C(CCC(=C)C1CCC2(C1CCC3C2(CCC4C3(CCC(C4)OC(=O)C)C)C)C)O
InChI InChI=1S/C30H48O3/c1-19(2)26(32)10-8-20(3)24-14-17-29(6)25(24)9-11-27-28(5)15-13-23(33-21(4)31)18-22(28)12-16-30(27,29)7/h22-27,32H,1,3,8-18H2,2,4-7H3
InChI Key KKRMJZQKIRQRLF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O3
Molecular Weight 456.70 g/mol
Exact Mass 456.36034539 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 8.70
Atomic LogP (AlogP) 7.24
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-(5-Hydroxy-6-methylhepta-1,6-dien-2-yl)-8,10,14-trimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.6444 64.44%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7240 72.40%
OATP2B1 inhibitior - 0.5651 56.51%
OATP1B1 inhibitior + 0.9056 90.56%
OATP1B3 inhibitior + 0.8752 87.52%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.6001 60.01%
P-glycoprotein inhibitior - 0.4534 45.34%
P-glycoprotein substrate - 0.7056 70.56%
CYP3A4 substrate + 0.7360 73.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8465 84.65%
CYP3A4 inhibition - 0.6614 66.14%
CYP2C9 inhibition - 0.8620 86.20%
CYP2C19 inhibition - 0.8472 84.72%
CYP2D6 inhibition - 0.9629 96.29%
CYP1A2 inhibition - 0.9518 95.18%
CYP2C8 inhibition - 0.5983 59.83%
CYP inhibitory promiscuity - 0.8866 88.66%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5820 58.20%
Eye corrosion - 0.9945 99.45%
Eye irritation - 0.8921 89.21%
Skin irritation + 0.6269 62.69%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis - 0.7137 71.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7234 72.34%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6504 65.04%
skin sensitisation - 0.6128 61.28%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5118 51.18%
Acute Oral Toxicity (c) I 0.3542 35.42%
Estrogen receptor binding + 0.7044 70.44%
Androgen receptor binding + 0.7351 73.51%
Thyroid receptor binding + 0.5515 55.15%
Glucocorticoid receptor binding + 0.7286 72.86%
Aromatase binding + 0.7541 75.41%
PPAR gamma + 0.6015 60.15%
Honey bee toxicity - 0.6642 66.42%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9971 99.71%

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 98.57% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.37% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.05% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.82% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.02% 82.69%
CHEMBL4302 P08183 P-glycoprotein 1 94.16% 92.98%
CHEMBL233 P35372 Mu opioid receptor 92.88% 97.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.59% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.58% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.75% 96.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.71% 96.61%
CHEMBL2581 P07339 Cathepsin D 88.29% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.28% 94.62%
CHEMBL340 P08684 Cytochrome P450 3A4 88.11% 91.19%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 87.09% 96.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.01% 100.00%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 85.53% 97.34%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.43% 96.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.96% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.01% 96.47%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.46% 82.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.08% 97.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.91% 97.86%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.18% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.15% 100.00%

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.
Dittrichia viscosa

Cross-Links

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PubChem 163024584
LOTUS LTS0036924
wikiData Q105142330