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7-hydroxy-17-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

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 3b52985a-d53d-4520-b621-82188d88e907
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 7-hydroxy-17-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILES (Canonical) CC(CCC=C(CO)CO)C1CCC2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C
SMILES (Isomeric) CC(CCC=C(CO)CO)C1CCC2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C
InChI InChI=1S/C30H46O5/c1-18(8-7-9-19(16-31)17-32)20-10-13-29(5)26-21(33)14-23-27(2,3)24(35)11-12-28(23,4)25(26)22(34)15-30(20,29)6/h9,18,20-21,23,31-33H,7-8,10-17H2,1-6H3
InChI Key QDYKZRXXERLQAX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O5
Molecular Weight 486.70 g/mol
Exact Mass 486.33452456 g/mol
Topological Polar Surface Area (TPSA) 94.80 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.78
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-hydroxy-17-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9854 98.54%
Caco-2 - 0.5638 56.38%
Blood Brain Barrier + 0.7629 76.29%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8135 81.35%
OATP2B1 inhibitior - 0.7176 71.76%
OATP1B1 inhibitior + 0.8456 84.56%
OATP1B3 inhibitior + 0.8825 88.25%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5303 53.03%
BSEP inhibitior + 0.8770 87.70%
P-glycoprotein inhibitior - 0.4420 44.20%
P-glycoprotein substrate - 0.5442 54.42%
CYP3A4 substrate + 0.6722 67.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.9016 90.16%
CYP2C9 inhibition - 0.8774 87.74%
CYP2C19 inhibition - 0.9204 92.04%
CYP2D6 inhibition - 0.9443 94.43%
CYP1A2 inhibition - 0.9414 94.14%
CYP2C8 inhibition - 0.5821 58.21%
CYP inhibitory promiscuity - 0.8979 89.79%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6969 69.69%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9339 93.39%
Skin irritation - 0.5224 52.24%
Skin corrosion - 0.9543 95.43%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6725 67.25%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.7545 75.45%
skin sensitisation - 0.8795 87.95%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7360 73.60%
Acute Oral Toxicity (c) III 0.7132 71.32%
Estrogen receptor binding + 0.7237 72.37%
Androgen receptor binding + 0.7173 71.73%
Thyroid receptor binding + 0.6554 65.54%
Glucocorticoid receptor binding + 0.8396 83.96%
Aromatase binding + 0.7808 78.08%
PPAR gamma + 0.5472 54.72%
Honey bee toxicity - 0.7523 75.23%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9844 98.44%

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
CHEMBL1937 Q92769 Histone deacetylase 2 95.33% 94.75%
CHEMBL2581 P07339 Cathepsin D 93.98% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.34% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.16% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.88% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.68% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.28% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.45% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.23% 82.69%
CHEMBL325 Q13547 Histone deacetylase 1 85.92% 95.92%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.46% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.19% 90.08%
CHEMBL226 P30542 Adenosine A1 receptor 84.96% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 84.62% 97.79%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.17% 93.04%
CHEMBL299 P17252 Protein kinase C alpha 84.10% 98.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.08% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 82.47% 91.19%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.13% 91.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.93% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.26% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.23% 100.00%

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 163064725
LOTUS LTS0103450
wikiData Q104195718