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1,3-Dihydroxy-4,10,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-4-carboxylic acid

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 884b12e3-e287-428e-ac5f-da067bac2e02
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 1,3-dihydroxy-4,10,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-4-carboxylic acid
SMILES (Canonical) CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2C(=O)CC4C3(C(CC(C4(C)C(=O)O)O)O)C)C)C
SMILES (Isomeric) CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2C(=O)CC4C3(C(CC(C4(C)C(=O)O)O)O)C)C)C
InChI InChI=1S/C30H46O5/c1-17(2)9-8-10-18(3)19-11-14-28(5)25-20(12-13-27(19,28)4)29(6)22(15-21(25)31)30(7,26(34)35)24(33)16-23(29)32/h9,18-19,22-24,32-33H,8,10-16H2,1-7H3,(H,34,35)
InChI Key AKQVSWCZIQYIJI-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 6.30
Atomic LogP (AlogP) 5.69
H-Bond Acceptor 4
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 1,3-Dihydroxy-4,10,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-4-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9833 98.33%
Caco-2 - 0.5265 52.65%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7759 77.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7588 75.88%
OATP1B3 inhibitior - 0.2346 23.46%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8789 87.89%
P-glycoprotein inhibitior + 0.5724 57.24%
P-glycoprotein substrate - 0.5360 53.60%
CYP3A4 substrate + 0.6701 67.01%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9031 90.31%
CYP3A4 inhibition - 0.8016 80.16%
CYP2C9 inhibition - 0.9121 91.21%
CYP2C19 inhibition - 0.9523 95.23%
CYP2D6 inhibition - 0.9597 95.97%
CYP1A2 inhibition - 0.9112 91.12%
CYP2C8 inhibition - 0.6584 65.84%
CYP inhibitory promiscuity - 0.8717 87.17%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6651 66.51%
Eye corrosion - 0.9942 99.42%
Eye irritation - 0.9291 92.91%
Skin irritation + 0.7283 72.83%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.6837 68.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4531 45.31%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6895 68.95%
skin sensitisation - 0.7529 75.29%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7279 72.79%
Acute Oral Toxicity (c) I 0.8765 87.65%
Estrogen receptor binding + 0.7502 75.02%
Androgen receptor binding + 0.7236 72.36%
Thyroid receptor binding + 0.7076 70.76%
Glucocorticoid receptor binding + 0.7942 79.42%
Aromatase binding + 0.7566 75.66%
PPAR gamma + 0.6790 67.90%
Honey bee toxicity - 0.8112 81.12%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9962 99.62%

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 95.78% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.28% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.44% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.97% 96.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.31% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 90.32% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 88.33% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.30% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.77% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.76% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.48% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.98% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.53% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.18% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.97% 93.04%
CHEMBL5028 O14672 ADAM10 82.88% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.71% 95.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.29% 93.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.10% 89.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 82.07% 95.69%
CHEMBL1902 P62942 FK506-binding protein 1A 81.86% 97.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.33% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.16% 94.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.66% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.38% 96.38%
CHEMBL226 P30542 Adenosine A1 receptor 80.03% 95.93%

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 73797358
LOTUS LTS0185031
wikiData Q104085393