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[1,7-diacetyloxy-17-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-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 45080ea4-a233-457c-88d8-ba636872bca4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [1,7-diacetyloxy-17-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-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) CC(=O)OC1CC2C(C(CC(C2(C3C1(C4=CCC(C4(CC3)C)C5CC(C(OC5)C(C)(C)O)O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6)(C)C
SMILES (Isomeric) CC(=O)OC1CC2C(C(CC(C2(C3C1(C4=CCC(C4(CC3)C)C5CC(C(OC5)C(C)(C)O)O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6)(C)C
InChI InChI=1S/C41H58O9/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/h10-14,16,26-28,30-35,44,46H,15,17-22H2,1-9H3
InChI Key XNGZDMDUXPOASU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H58O9
Molecular Weight 694.90 g/mol
Exact Mass 694.40808342 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 6.44
H-Bond Acceptor 9
H-Bond Donor 2
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-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-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 + 0.9647 96.47%
Caco-2 - 0.8416 84.16%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8468 84.68%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8601 86.01%
OATP1B3 inhibitior + 0.9396 93.96%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7792 77.92%
BSEP inhibitior + 0.9564 95.64%
P-glycoprotein inhibitior + 0.8071 80.71%
P-glycoprotein substrate + 0.5417 54.17%
CYP3A4 substrate + 0.7440 74.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8669 86.69%
CYP3A4 inhibition - 0.5477 54.77%
CYP2C9 inhibition - 0.7907 79.07%
CYP2C19 inhibition - 0.8941 89.41%
CYP2D6 inhibition - 0.9031 90.31%
CYP1A2 inhibition - 0.7422 74.22%
CYP2C8 inhibition + 0.8576 85.76%
CYP inhibitory promiscuity - 0.8250 82.50%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5955 59.55%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9181 91.81%
Skin irritation - 0.5259 52.59%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7525 75.25%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8820 88.20%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6928 69.28%
Acute Oral Toxicity (c) I 0.7268 72.68%
Estrogen receptor binding + 0.8056 80.56%
Androgen receptor binding + 0.6979 69.79%
Thyroid receptor binding + 0.5698 56.98%
Glucocorticoid receptor binding + 0.8024 80.24%
Aromatase binding + 0.6294 62.94%
PPAR gamma + 0.7780 77.80%
Honey bee toxicity - 0.6525 65.25%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9938 99.38%

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 95.38% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.15% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.80% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 92.57% 94.08%
CHEMBL5028 O14672 ADAM10 92.27% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.47% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.06% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.37% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.69% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.23% 82.69%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.52% 94.23%
CHEMBL340 P08684 Cytochrome P450 3A4 87.09% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.55% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.54% 100.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.80% 83.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.58% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.38% 89.00%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 84.33% 91.65%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.81% 95.56%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 83.40% 88.84%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.18% 100.00%

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 85118004
LOTUS LTS0253817
wikiData Q105331651