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(2,4,5-trihydroxyoxan-3-yl) 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoate

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 ffe5944e-a334-4e6d-a535-a69d3e5253f5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2,4,5-trihydroxyoxan-3-yl) 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H60O8/c1-21(2)22(3)10-11-24(33(42)46-32-31(41)28(40)20-44-34(32)43)25-14-18-38(9)27-12-13-29-35(5,6)30(45-23(4)39)16-17-36(29,7)26(27)15-19-37(25,38)8/h21,24-25,28-32,34,40-41,43H,3,10-20H2,1-2,4-9H3
InChI Key IRTJPOGBPFQTLQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H60O8
Molecular Weight 644.90 g/mol
Exact Mass 644.42881887 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.26
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2,4,5-trihydroxyoxan-3-yl) 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9346 93.46%
Caco-2 - 0.8426 84.26%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8500 85.00%
OATP2B1 inhibitior - 0.7169 71.69%
OATP1B1 inhibitior - 0.3253 32.53%
OATP1B3 inhibitior + 0.8421 84.21%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7100 71.00%
BSEP inhibitior + 0.5572 55.72%
P-glycoprotein inhibitior + 0.7566 75.66%
P-glycoprotein substrate + 0.5491 54.91%
CYP3A4 substrate + 0.7241 72.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8722 87.22%
CYP3A4 inhibition - 0.7683 76.83%
CYP2C9 inhibition - 0.7401 74.01%
CYP2C19 inhibition - 0.9013 90.13%
CYP2D6 inhibition - 0.9461 94.61%
CYP1A2 inhibition - 0.8559 85.59%
CYP2C8 inhibition + 0.6670 66.70%
CYP inhibitory promiscuity - 0.9475 94.75%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7011 70.11%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9140 91.40%
Skin irritation + 0.5116 51.16%
Skin corrosion - 0.9346 93.46%
Ames mutagenesis - 0.6378 63.78%
Human Ether-a-go-go-Related Gene inhibition - 0.3933 39.33%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5944 59.44%
skin sensitisation - 0.8710 87.10%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7748 77.48%
Acute Oral Toxicity (c) III 0.5219 52.19%
Estrogen receptor binding + 0.7103 71.03%
Androgen receptor binding + 0.7517 75.17%
Thyroid receptor binding - 0.5323 53.23%
Glucocorticoid receptor binding + 0.7219 72.19%
Aromatase binding + 0.6953 69.53%
PPAR gamma + 0.5925 59.25%
Honey bee toxicity - 0.6880 68.80%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5055 50.55%
Fish aquatic toxicity + 0.9922 99.22%

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 98.44% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.04% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.43% 83.82%
CHEMBL2581 P07339 Cathepsin D 97.21% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.53% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.17% 96.77%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.54% 95.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.50% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.96% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 88.77% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.72% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.48% 82.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.31% 95.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.25% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.77% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.27% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.73% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.56% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.95% 91.24%
CHEMBL5028 O14672 ADAM10 83.74% 97.50%
CHEMBL221 P23219 Cyclooxygenase-1 83.64% 90.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.93% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.86% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.50% 99.17%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.29% 97.28%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.03% 92.78%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.00% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.79% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.61% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.44% 97.14%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.34% 89.05%

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 163085661
LOTUS LTS0215006
wikiData Q104169056