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(3a,5a,5b,8,8,11a-Hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate

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 cc188c7b-9127-4798-873e-452ea3adcf10
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate
SMILES (Canonical) CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC(=C(C(=C6)OC)O)O)C)C
SMILES (Isomeric) CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC(=C(C(=C6)OC)O)O)C)C
InChI InChI=1S/C40H58O5/c1-24(2)26-14-17-37(5)20-21-39(7)27(34(26)37)11-12-31-38(6)18-16-32(36(3,4)30(38)15-19-40(31,39)8)45-33(42)13-10-25-22-28(41)35(43)29(23-25)44-9/h10,13,22-23,26-27,30-32,34,41,43H,1,11-12,14-21H2,2-9H3
InChI Key ZIHNMWJDUUTUGF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H58O5
Molecular Weight 618.90 g/mol
Exact Mass 618.42842495 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 11.80
Atomic LogP (AlogP) 9.71
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3a,5a,5b,8,8,11a-Hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9914 99.14%
Caco-2 - 0.8178 81.78%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7892 78.92%
OATP2B1 inhibitior - 0.5685 56.85%
OATP1B1 inhibitior + 0.8480 84.80%
OATP1B3 inhibitior + 0.8333 83.33%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9417 94.17%
P-glycoprotein inhibitior + 0.7618 76.18%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7191 71.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8554 85.54%
CYP3A4 inhibition - 0.7348 73.48%
CYP2C9 inhibition - 0.6147 61.47%
CYP2C19 inhibition + 0.5729 57.29%
CYP2D6 inhibition - 0.9235 92.35%
CYP1A2 inhibition + 0.7206 72.06%
CYP2C8 inhibition + 0.8388 83.88%
CYP inhibitory promiscuity - 0.8903 89.03%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9220 92.20%
Carcinogenicity (trinary) Non-required 0.6158 61.58%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9182 91.82%
Skin irritation - 0.6297 62.97%
Skin corrosion - 0.9489 94.89%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7340 73.40%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7606 76.06%
skin sensitisation - 0.7590 75.90%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8905 89.05%
Acute Oral Toxicity (c) IV 0.3693 36.93%
Estrogen receptor binding + 0.7743 77.43%
Androgen receptor binding + 0.7905 79.05%
Thyroid receptor binding + 0.5211 52.11%
Glucocorticoid receptor binding + 0.7614 76.14%
Aromatase binding + 0.7560 75.60%
PPAR gamma + 0.7217 72.17%
Honey bee toxicity - 0.6628 66.28%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.17% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 98.31% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.13% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.98% 96.09%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 94.18% 83.65%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.66% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.31% 95.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.50% 91.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.41% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.41% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.11% 99.18%
CHEMBL340 P08684 Cytochrome P450 3A4 87.70% 91.19%
CHEMBL1937 Q92769 Histone deacetylase 2 87.10% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.50% 89.00%
CHEMBL3194 P02766 Transthyretin 86.10% 90.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.91% 97.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.85% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.10% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.09% 95.89%
CHEMBL2581 P07339 Cathepsin D 81.60% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.48% 96.95%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 80.42% 96.09%

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.
Euclea divinorum

Cross-Links

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PubChem 162869611
LOTUS LTS0037800
wikiData Q105376342