[(3S,4aR,6aR,6aR,8aR,12aS,14aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6a,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate

Details

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Internal ID ef5ae64c-40fc-425c-8b22-dd93382bff2d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,4aR,6aR,6aR,8aR,12aS,14aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6a,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate
SMILES (Canonical) CC(=O)OC1CCC2(C3CCC4C5CC(CCC5(CC=C4C3(CCC2C1(C)C)C)C)(C)C)C
SMILES (Isomeric) CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@@H]5CC(CC[C@@]5(CC=C4[C@@]3(CC[C@H]2C1(C)C)C)C)(C)C)C
InChI InChI=1S/C31H50O2/c1-20(32)33-26-13-16-31(8)24(28(26,4)5)12-15-30(7)22-11-14-29(6)18-17-27(2,3)19-23(29)21(22)9-10-25(30)31/h11,21,23-26H,9-10,12-19H2,1-8H3/t21-,23-,24-,25-,26-,29-,30-,31-/m0/s1
InChI Key ZNMILUODKSYHAH-ASMIXDRJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O2
Molecular Weight 454.70 g/mol
Exact Mass 454.381080833 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 9.30
Atomic LogP (AlogP) 8.35
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4aR,6aR,6aR,8aR,12aS,14aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6a,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-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 - 0.5377 53.77%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7182 71.82%
OATP2B1 inhibitior - 0.7241 72.41%
OATP1B1 inhibitior + 0.8684 86.84%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8373 83.73%
P-glycoprotein inhibitior + 0.6062 60.62%
P-glycoprotein substrate - 0.8559 85.59%
CYP3A4 substrate + 0.6898 68.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.8326 83.26%
CYP2C9 inhibition - 0.8546 85.46%
CYP2C19 inhibition + 0.7404 74.04%
CYP2D6 inhibition - 0.9432 94.32%
CYP1A2 inhibition - 0.8654 86.54%
CYP2C8 inhibition + 0.4858 48.58%
CYP inhibitory promiscuity - 0.8356 83.56%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9243 92.43%
Carcinogenicity (trinary) Non-required 0.4710 47.10%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9255 92.55%
Skin irritation + 0.5106 51.06%
Skin corrosion - 0.9867 98.67%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7837 78.37%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation + 0.6846 68.46%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.6842 68.42%
Acute Oral Toxicity (c) III 0.8704 87.04%
Estrogen receptor binding + 0.8301 83.01%
Androgen receptor binding + 0.6508 65.08%
Thyroid receptor binding + 0.6650 66.50%
Glucocorticoid receptor binding + 0.8433 84.33%
Aromatase binding + 0.7138 71.38%
PPAR gamma + 0.6148 61.48%
Honey bee toxicity - 0.7856 78.56%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5095 50.95%
Fish aquatic toxicity + 0.9965 99.65%

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 97.29% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.53% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.80% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.10% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.15% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.39% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.22% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.21% 91.19%
CHEMBL2581 P07339 Cathepsin D 82.11% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.50% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.43% 95.56%

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.
Diospyros maingayi

Cross-Links

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PubChem 163092864
LOTUS LTS0197451
wikiData Q105380123