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[2,3-diacetyloxy-10,13-dimethyl-17-(6-methyl-5-propan-2-ylhept-3-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-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 d2ca225c-0030-46a8-b392-a5a9adc310f1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [2,3-diacetyloxy-10,13-dimethyl-17-(6-methyl-5-propan-2-ylhept-3-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H58O6/c1-20(2)26(21(3)4)12-11-22(5)28-13-14-29-27-17-32(40-23(6)37)31-18-33(41-24(7)38)34(42-25(8)39)19-36(31,10)30(27)15-16-35(28,29)9/h11-12,20-22,26-34H,13-19H2,1-10H3
InChI Key UVRXYMSHVKSXCY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H58O6
Molecular Weight 586.80 g/mol
Exact Mass 586.42333957 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 9.00
Atomic LogP (AlogP) 7.78
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2,3-diacetyloxy-10,13-dimethyl-17-(6-methyl-5-propan-2-ylhept-3-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-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 + 0.9928 99.28%
Caco-2 - 0.7773 77.73%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7840 78.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8881 88.81%
OATP1B3 inhibitior + 0.9371 93.71%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9447 94.47%
P-glycoprotein inhibitior + 0.8010 80.10%
P-glycoprotein substrate - 0.6890 68.90%
CYP3A4 substrate + 0.7359 73.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8683 86.83%
CYP3A4 inhibition - 0.7515 75.15%
CYP2C9 inhibition - 0.9029 90.29%
CYP2C19 inhibition - 0.8157 81.57%
CYP2D6 inhibition - 0.9658 96.58%
CYP1A2 inhibition - 0.9350 93.50%
CYP2C8 inhibition - 0.6159 61.59%
CYP inhibitory promiscuity - 0.9358 93.58%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6119 61.19%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9194 91.94%
Skin irritation + 0.5290 52.90%
Skin corrosion - 0.9550 95.50%
Ames mutagenesis - 0.6844 68.44%
Human Ether-a-go-go-Related Gene inhibition - 0.3893 38.93%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6662 66.62%
skin sensitisation - 0.6684 66.84%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6811 68.11%
Acute Oral Toxicity (c) III 0.5241 52.41%
Estrogen receptor binding + 0.8174 81.74%
Androgen receptor binding + 0.6493 64.93%
Thyroid receptor binding - 0.5160 51.60%
Glucocorticoid receptor binding + 0.7410 74.10%
Aromatase binding + 0.6344 63.44%
PPAR gamma + 0.7125 71.25%
Honey bee toxicity - 0.5909 59.09%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5845 58.45%
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 96.83% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.29% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.77% 97.25%
CHEMBL284 P27487 Dipeptidyl peptidase IV 93.45% 95.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.96% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.66% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.33% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.76% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.59% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 88.26% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 87.83% 91.19%
CHEMBL237 P41145 Kappa opioid receptor 86.16% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.73% 100.00%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 85.20% 88.81%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.09% 95.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.05% 89.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.04% 100.00%
CHEMBL236 P41143 Delta opioid receptor 82.97% 99.35%
CHEMBL2581 P07339 Cathepsin D 82.17% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.52% 98.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.31% 96.77%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 80.77% 97.53%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.43% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.32% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.32% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.08% 95.58%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 86150872
LOTUS LTS0124732
wikiData Q105280075