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[1,7-diacetyloxy-17-[6-(2-hydroxypropan-2-yl)-5-oxooxan-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 9c81b1d3-b7db-499f-9986-796dc352d12d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [1,7-diacetyloxy-17-[6-(2-hydroxypropan-2-yl)-5-oxooxan-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/C41H56O9/c1-23(42)48-33-20-31-37(3,4)32(50-36(45)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(47-22-26)38(5,6)46/h10-14,16,26-27,30-35,46H,15,17-22H2,1-9H3
InChI Key XTLZDKLZZPSJNU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H56O9
Molecular Weight 692.90 g/mol
Exact Mass 692.39243336 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 6.65
H-Bond Acceptor 9
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 [1,7-diacetyloxy-17-[6-(2-hydroxypropan-2-yl)-5-oxooxan-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 + 0.9814 98.14%
Caco-2 - 0.8300 83.00%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8583 85.83%
OATP2B1 inhibitior - 0.7186 71.86%
OATP1B1 inhibitior + 0.8532 85.32%
OATP1B3 inhibitior + 0.8078 80.78%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9806 98.06%
P-glycoprotein inhibitior + 0.8208 82.08%
P-glycoprotein substrate + 0.5372 53.72%
CYP3A4 substrate + 0.7491 74.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8760 87.60%
CYP3A4 inhibition - 0.6454 64.54%
CYP2C9 inhibition - 0.7375 73.75%
CYP2C19 inhibition - 0.8486 84.86%
CYP2D6 inhibition - 0.9191 91.91%
CYP1A2 inhibition - 0.5364 53.64%
CYP2C8 inhibition + 0.8582 85.82%
CYP inhibitory promiscuity - 0.8009 80.09%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6043 60.43%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9153 91.53%
Skin irritation - 0.5554 55.54%
Skin corrosion - 0.9450 94.50%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8007 80.07%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.5698 56.98%
skin sensitisation - 0.8840 88.40%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.6417 64.17%
Acute Oral Toxicity (c) I 0.5618 56.18%
Estrogen receptor binding + 0.8270 82.70%
Androgen receptor binding + 0.7214 72.14%
Thyroid receptor binding + 0.5815 58.15%
Glucocorticoid receptor binding + 0.8266 82.66%
Aromatase binding + 0.6726 67.26%
PPAR gamma + 0.7719 77.19%
Honey bee toxicity - 0.6611 66.11%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9966 99.66%

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
CHEMBL2581 P07339 Cathepsin D 97.37% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.17% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.11% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.98% 91.11%
CHEMBL5028 O14672 ADAM10 92.40% 97.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.33% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.27% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.50% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.50% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.96% 94.62%
CHEMBL340 P08684 Cytochrome P450 3A4 86.80% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.41% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.12% 100.00%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 85.83% 88.84%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.70% 83.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.12% 93.04%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.83% 96.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.33% 94.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.30% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.62% 93.56%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.47% 94.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.45% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.93% 91.07%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.82% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.74% 82.69%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.61% 91.65%
CHEMBL2535 P11166 Glucose transporter 81.18% 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 73092011
LOTUS LTS0040400
wikiData Q105341656