4-Hydroxy-6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhept-2-enoic acid

Details

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Internal ID 4e503ed9-d871-4766-85cf-b505970bb5cc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name 4-hydroxy-6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhept-2-enoic acid
SMILES (Canonical) CC(CC(C=C(C)C(=O)O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
SMILES (Isomeric) CC(CC(C=C(C)C(=O)O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
InChI InChI=1S/C30H48O4/c1-18(15-20(31)16-19(2)25(33)34)21-9-11-28(6)23-8-7-22-26(3,4)24(32)10-12-29(22)17-30(23,29)14-13-27(21,28)5/h16,18,20-24,31-32H,7-15,17H2,1-6H3,(H,33,34)
InChI Key MZUPEDPADUBWHX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O4
Molecular Weight 472.70 g/mol
Exact Mass 472.35526001 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.20
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-Hydroxy-6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhept-2-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9930 99.30%
Caco-2 - 0.6792 67.92%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7756 77.56%
OATP2B1 inhibitior - 0.5663 56.63%
OATP1B1 inhibitior + 0.8473 84.73%
OATP1B3 inhibitior + 0.8366 83.66%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.5844 58.44%
P-glycoprotein inhibitior - 0.6098 60.98%
P-glycoprotein substrate - 0.6898 68.98%
CYP3A4 substrate + 0.6578 65.78%
CYP2C9 substrate - 0.7939 79.39%
CYP2D6 substrate - 0.8969 89.69%
CYP3A4 inhibition - 0.8251 82.51%
CYP2C9 inhibition - 0.8044 80.44%
CYP2C19 inhibition - 0.9004 90.04%
CYP2D6 inhibition - 0.9523 95.23%
CYP1A2 inhibition - 0.8860 88.60%
CYP2C8 inhibition - 0.6161 61.61%
CYP inhibitory promiscuity - 0.8195 81.95%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6922 69.22%
Eye corrosion - 0.9953 99.53%
Eye irritation - 0.9460 94.60%
Skin irritation + 0.6354 63.54%
Skin corrosion - 0.9552 95.52%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4349 43.49%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.6072 60.72%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7578 75.78%
Acute Oral Toxicity (c) III 0.4861 48.61%
Estrogen receptor binding + 0.7538 75.38%
Androgen receptor binding + 0.7660 76.60%
Thyroid receptor binding + 0.6637 66.37%
Glucocorticoid receptor binding + 0.7712 77.12%
Aromatase binding + 0.7865 78.65%
PPAR gamma + 0.6234 62.34%
Honey bee toxicity - 0.7295 72.95%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6852 68.52%
Fish aquatic toxicity + 0.9968 99.68%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.90% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.46% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.39% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.21% 90.17%
CHEMBL2581 P07339 Cathepsin D 94.76% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.71% 96.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.21% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.04% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.60% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.65% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.03% 91.19%
CHEMBL284 P27487 Dipeptidyl peptidase IV 87.54% 95.69%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.18% 98.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.53% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.32% 97.09%
CHEMBL2514 O95665 Neurotensin receptor 2 82.28% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.99% 96.47%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.66% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.26% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.60% 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.
Mangifera indica

Cross-Links

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PubChem 72729874
LOTUS LTS0215935
wikiData Q105176071