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4-(3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(2,3-dihydroxy-4-methylpentan-3-yl)-2H-furan-5-one

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 ded5a409-ef61-41c2-95cf-014b77cd9c99
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 4-(3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(2,3-dihydroxy-4-methylpentan-3-yl)-2H-furan-5-one
SMILES (Canonical) CC(C)C(C1C=C(C(=O)O1)C2C(CC3C2(CC=C4C3=CCC5C4(CCC(C5)O)C)C)O)(C(C)O)O
SMILES (Isomeric) CC(C)C(C1C=C(C(=O)O1)C2C(CC3C2(CC=C4C3=CCC5C4(CCC(C5)O)C)C)O)(C(C)O)O
InChI InChI=1S/C29H42O6/c1-15(2)29(34,16(3)30)24-13-20(26(33)35-24)25-23(32)14-22-19-7-6-17-12-18(31)8-10-27(17,4)21(19)9-11-28(22,25)5/h7,9,13,15-18,22-25,30-32,34H,6,8,10-12,14H2,1-5H3
InChI Key BCQKZVCGNCPRHW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H42O6
Molecular Weight 486.60 g/mol
Exact Mass 486.29813906 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.44
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-(3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(2,3-dihydroxy-4-methylpentan-3-yl)-2H-furan-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9900 99.00%
Caco-2 - 0.6243 62.43%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7972 79.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7740 77.40%
OATP1B3 inhibitior + 0.9054 90.54%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8571 85.71%
BSEP inhibitior + 0.6524 65.24%
P-glycoprotein inhibitior - 0.4927 49.27%
P-glycoprotein substrate + 0.6254 62.54%
CYP3A4 substrate + 0.7053 70.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8841 88.41%
CYP3A4 inhibition - 0.7150 71.50%
CYP2C9 inhibition - 0.8120 81.20%
CYP2C19 inhibition - 0.7750 77.50%
CYP2D6 inhibition - 0.9456 94.56%
CYP1A2 inhibition - 0.7893 78.93%
CYP2C8 inhibition + 0.6248 62.48%
CYP inhibitory promiscuity - 0.9245 92.45%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4649 46.49%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9397 93.97%
Skin irritation + 0.5843 58.43%
Skin corrosion - 0.9203 92.03%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6479 64.79%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.5847 58.47%
skin sensitisation - 0.8145 81.45%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5662 56.62%
Acute Oral Toxicity (c) I 0.7214 72.14%
Estrogen receptor binding + 0.7416 74.16%
Androgen receptor binding + 0.7025 70.25%
Thyroid receptor binding + 0.6476 64.76%
Glucocorticoid receptor binding + 0.8145 81.45%
Aromatase binding + 0.6848 68.48%
PPAR gamma - 0.5079 50.79%
Honey bee toxicity - 0.7061 70.61%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9939 99.39%

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 98.95% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.05% 91.11%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 94.42% 94.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.38% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.36% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.08% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.74% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.47% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.53% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.71% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 87.55% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.81% 97.14%
CHEMBL2996 Q05655 Protein kinase C delta 86.80% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.06% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.77% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.91% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.05% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.55% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.07% 91.07%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.05% 100.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.54% 96.37%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.15% 85.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.03% 97.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.61% 82.69%

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.
Gymnanthemum amygdalinum

Cross-Links

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PubChem 163060309
LOTUS LTS0246989
wikiData Q104923580