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[(1S,3R,5S,7R,8R,9R,10S,13S,17S)-1,7-diacetyloxy-17-[(3S)-7,7-dimethyl-5,6-dioxooxepan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

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 7b915018-9b6f-4eed-998e-1247356ce3bf
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1S,3R,5S,7R,8R,9R,10S,13S,17S)-1,7-diacetyloxy-17-[(3S)-7,7-dimethyl-5,6-dioxooxepan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H54O9/c1-23(42)48-33-20-31-37(3,4)32(50-36(46)25-13-11-10-12-14-25)21-34(49-24(2)43)41(31,9)30-17-18-39(7)27(15-16-29(39)40(30,33)8)26-19-28(44)35(45)38(5,6)47-22-26/h10-14,16,26-27,30-34H,15,17-22H2,1-9H3/t26-,27+,30+,31+,32-,33-,34+,39+,40+,41-/m1/s1
InChI Key QKZZJFYISQNFGX-KSZWFQNTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H54O9
Molecular Weight 690.90 g/mol
Exact Mass 690.37678330 g/mol
Topological Polar Surface Area (TPSA) 122.00 Ų
XlogP 6.90
Atomic LogP (AlogP) 6.85
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3R,5S,7R,8R,9R,10S,13S,17S)-1,7-diacetyloxy-17-[(3S)-7,7-dimethyl-5,6-dioxooxepan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9950 99.50%
Caco-2 - 0.8077 80.77%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8116 81.16%
OATP2B1 inhibitior - 0.8556 85.56%
OATP1B1 inhibitior + 0.8597 85.97%
OATP1B3 inhibitior + 0.8602 86.02%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9845 98.45%
P-glycoprotein inhibitior + 0.8431 84.31%
P-glycoprotein substrate - 0.5158 51.58%
CYP3A4 substrate + 0.7390 73.90%
CYP2C9 substrate - 0.8006 80.06%
CYP2D6 substrate - 0.8658 86.58%
CYP3A4 inhibition - 0.6395 63.95%
CYP2C9 inhibition - 0.6001 60.01%
CYP2C19 inhibition - 0.7609 76.09%
CYP2D6 inhibition - 0.9342 93.42%
CYP1A2 inhibition - 0.6991 69.91%
CYP2C8 inhibition + 0.8528 85.28%
CYP inhibitory promiscuity - 0.7371 73.71%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5684 56.84%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9134 91.34%
Skin irritation - 0.6493 64.93%
Skin corrosion - 0.9511 95.11%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8216 82.16%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8532 85.32%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.4712 47.12%
Acute Oral Toxicity (c) III 0.3856 38.56%
Estrogen receptor binding + 0.8385 83.85%
Androgen receptor binding + 0.7118 71.18%
Thyroid receptor binding + 0.6112 61.12%
Glucocorticoid receptor binding + 0.8506 85.06%
Aromatase binding + 0.7092 70.92%
PPAR gamma + 0.7803 78.03%
Honey bee toxicity - 0.6586 65.86%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5500 55.00%
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
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.80% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.34% 99.23%
CHEMBL2581 P07339 Cathepsin D 95.29% 98.95%
CHEMBL5028 O14672 ADAM10 91.10% 97.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.93% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.15% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.87% 94.62%
CHEMBL340 P08684 Cytochrome P450 3A4 88.42% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.34% 97.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.25% 94.08%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.68% 93.04%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.96% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.79% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.59% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.81% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.31% 85.14%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.58% 83.00%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 83.07% 91.65%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.92% 94.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.68% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.38% 95.89%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 81.35% 88.84%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.08% 94.00%
CHEMBL2535 P11166 Glucose transporter 80.33% 98.75%

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.
Melia volkensii

Cross-Links

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PubChem 21600036
LOTUS LTS0267818
wikiData Q105223441