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[(3S,5R,8R,9R,10R,13S,14R,17R)-17-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,6-dien-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[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 f3321178-35d8-46db-84d0-0e5160680649
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,5R,8R,9R,10R,13S,14R,17R)-17-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,6-dien-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC(=C)CCCC(=C)C1(CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O
SMILES (Isomeric) CC(=C)CCCC(=C)[C@]1(CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O
InChI InChI=1S/C32H52O3/c1-21(2)11-10-12-22(3)32(34)20-19-31(9)26(32)14-13-25-29(7)17-16-27(35-23(4)33)28(5,6)24(29)15-18-30(25,31)8/h24-27,34H,1,3,10-20H2,2,4-9H3/t24-,25+,26-,27-,29-,30+,31+,32-/m0/s1
InChI Key POOYEBUPLHDWHD-PMCWLVPMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O3
Molecular Weight 484.80 g/mol
Exact Mass 484.39164552 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 9.20
Atomic LogP (AlogP) 8.02
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 [(3S,5R,8R,9R,10R,13S,14R,17R)-17-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,6-dien-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[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 + 0.9967 99.67%
Caco-2 - 0.6565 65.65%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8080 80.80%
OATP2B1 inhibitior - 0.7080 70.80%
OATP1B1 inhibitior + 0.8620 86.20%
OATP1B3 inhibitior - 0.2879 28.79%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8070 80.70%
P-glycoprotein inhibitior - 0.4454 44.54%
P-glycoprotein substrate - 0.7566 75.66%
CYP3A4 substrate + 0.7075 70.75%
CYP2C9 substrate - 0.7912 79.12%
CYP2D6 substrate - 0.8744 87.44%
CYP3A4 inhibition - 0.7105 71.05%
CYP2C9 inhibition - 0.7533 75.33%
CYP2C19 inhibition - 0.7281 72.81%
CYP2D6 inhibition - 0.9553 95.53%
CYP1A2 inhibition - 0.9292 92.92%
CYP2C8 inhibition + 0.4852 48.52%
CYP inhibitory promiscuity - 0.7814 78.14%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6224 62.24%
Eye corrosion - 0.9942 99.42%
Eye irritation - 0.8763 87.63%
Skin irritation + 0.6462 64.62%
Skin corrosion - 0.9613 96.13%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3894 38.94%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.8385 83.85%
skin sensitisation - 0.5853 58.53%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7292 72.92%
Acute Oral Toxicity (c) III 0.5989 59.89%
Estrogen receptor binding + 0.6631 66.31%
Androgen receptor binding + 0.6585 65.85%
Thyroid receptor binding + 0.5628 56.28%
Glucocorticoid receptor binding + 0.6739 67.39%
Aromatase binding + 0.7432 74.32%
PPAR gamma + 0.5831 58.31%
Honey bee toxicity - 0.7257 72.57%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5555 55.55%
Fish aquatic toxicity + 1.0000 100.00%

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 97.09% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.35% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.43% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.16% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.80% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.03% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 85.76% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.66% 95.89%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 85.01% 95.36%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.83% 89.05%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.50% 96.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.27% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.06% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.96% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.73% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.66% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.66% 92.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.65% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.46% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.80% 95.89%
CHEMBL202 P00374 Dihydrofolate reductase 80.40% 89.92%
CHEMBL5028 O14672 ADAM10 80.39% 97.50%

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.
Santolina oblongifolia

Cross-Links

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PubChem 163012049
LOTUS LTS0000132
wikiData Q105212577