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[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (E)-3-(3,5-dihydroxyphenyl)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 001c4b64-2d40-46e7-815c-f197263e44a1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H54O5/c1-34(2)15-16-36(5)17-18-38(7)27(28(36)23-34)22-29(42)33-37(6)13-12-31(35(3,4)30(37)11-14-39(33,38)8)44-32(43)10-9-24-19-25(40)21-26(41)20-24/h9-10,19-22,28,30-31,33,40-41H,11-18,23H2,1-8H3/b10-9+/t28-,30-,31-,33+,36+,37-,38+,39+/m0/s1
InChI Key JSKHKBZBSJRPBG-RZBNEHSBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H54O5
Molecular Weight 602.80 g/mol
Exact Mass 602.39712482 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 10.00
Atomic LogP (AlogP) 9.02
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (E)-3-(3,5-dihydroxyphenyl)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 + 0.9918 99.18%
Caco-2 - 0.7922 79.22%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8400 84.00%
OATP2B1 inhibitior - 0.5735 57.35%
OATP1B1 inhibitior - 0.4528 45.28%
OATP1B3 inhibitior - 0.3391 33.91%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9904 99.04%
P-glycoprotein inhibitior + 0.8170 81.70%
P-glycoprotein substrate - 0.7227 72.27%
CYP3A4 substrate + 0.7180 71.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8937 89.37%
CYP3A4 inhibition - 0.6291 62.91%
CYP2C9 inhibition - 0.6551 65.51%
CYP2C19 inhibition - 0.7676 76.76%
CYP2D6 inhibition - 0.9388 93.88%
CYP1A2 inhibition - 0.5281 52.81%
CYP2C8 inhibition + 0.7077 70.77%
CYP inhibitory promiscuity - 0.8350 83.50%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9555 95.55%
Carcinogenicity (trinary) Non-required 0.6390 63.90%
Eye corrosion - 0.9936 99.36%
Eye irritation - 0.9238 92.38%
Skin irritation - 0.5877 58.77%
Skin corrosion - 0.9566 95.66%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8458 84.58%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.6231 62.31%
skin sensitisation - 0.7010 70.10%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6364 63.64%
Acute Oral Toxicity (c) I 0.3273 32.73%
Estrogen receptor binding + 0.7697 76.97%
Androgen receptor binding + 0.7546 75.46%
Thyroid receptor binding + 0.5900 59.00%
Glucocorticoid receptor binding + 0.8478 84.78%
Aromatase binding + 0.7831 78.31%
PPAR gamma + 0.7115 71.15%
Honey bee toxicity - 0.7635 76.35%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5600 56.00%
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 98.81% 91.11%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 98.24% 94.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.30% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.66% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.83% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.50% 92.94%
CHEMBL2581 P07339 Cathepsin D 92.17% 98.95%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 91.06% 83.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.92% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.79% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.12% 96.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.92% 85.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.07% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.14% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.53% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.86% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.80% 82.69%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.27% 91.71%
CHEMBL5255 O00206 Toll-like receptor 4 83.41% 92.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.90% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.30% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.16% 97.14%

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.
Curcuma kwangsiensis
Drypetes tessmanniana
Excoecaria agallocha

Cross-Links

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PubChem 102473745
NPASS NPC90136
LOTUS LTS0241028
wikiData Q105134424