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[(1R,3aR,5R,5aR,5bR,7aR,9S,11aS,11bR,12R,13aR,13bS)-5,9-dihydroxy-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-12-yl] 4-hydroxy-3-methoxybenzoate

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 d746587f-c588-4511-83d0-5797638388a5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1R,3aR,5R,5aR,5bR,7aR,9S,11aS,11bR,12R,13aR,13bS)-5,9-dihydroxy-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-12-yl] 4-hydroxy-3-methoxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H56O6/c1-21(2)23-12-15-35(5)20-30(41)38(8)24(31(23)35)19-27(44-33(42)22-10-11-25(39)26(18-22)43-9)32-36(6)16-14-29(40)34(3,4)28(36)13-17-37(32,38)7/h10-11,18,23-24,27-32,39-41H,1,12-17,19-20H2,2-9H3/t23-,24+,27+,28-,29-,30+,31-,32+,35+,36-,37+,38-/m0/s1
InChI Key SFWXTEAVJISKCL-TXVIZZPISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H56O6
Molecular Weight 608.80 g/mol
Exact Mass 608.40768950 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 9.00
Atomic LogP (AlogP) 7.55
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3aR,5R,5aR,5bR,7aR,9S,11aS,11bR,12R,13aR,13bS)-5,9-dihydroxy-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-12-yl] 4-hydroxy-3-methoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9953 99.53%
Caco-2 - 0.7945 79.45%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8071 80.71%
OATP2B1 inhibitior - 0.7184 71.84%
OATP1B1 inhibitior + 0.8592 85.92%
OATP1B3 inhibitior - 0.4086 40.86%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8071 80.71%
BSEP inhibitior + 0.9026 90.26%
P-glycoprotein inhibitior + 0.7018 70.18%
P-glycoprotein substrate + 0.5814 58.14%
CYP3A4 substrate + 0.7394 73.94%
CYP2C9 substrate - 0.6106 61.06%
CYP2D6 substrate - 0.7713 77.13%
CYP3A4 inhibition - 0.6379 63.79%
CYP2C9 inhibition + 0.5511 55.11%
CYP2C19 inhibition + 0.6106 61.06%
CYP2D6 inhibition - 0.9002 90.02%
CYP1A2 inhibition + 0.7878 78.78%
CYP2C8 inhibition + 0.8662 86.62%
CYP inhibitory promiscuity - 0.8118 81.18%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6266 62.66%
Eye corrosion - 0.9939 99.39%
Eye irritation - 0.9113 91.13%
Skin irritation - 0.5541 55.41%
Skin corrosion - 0.9485 94.85%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7737 77.37%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.7939 79.39%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7830 78.30%
Acute Oral Toxicity (c) III 0.3880 38.80%
Estrogen receptor binding + 0.7177 71.77%
Androgen receptor binding + 0.7385 73.85%
Thyroid receptor binding + 0.5245 52.45%
Glucocorticoid receptor binding + 0.7486 74.86%
Aromatase binding + 0.7517 75.17%
PPAR gamma + 0.6450 64.50%
Honey bee toxicity - 0.6546 65.46%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5115 51.15%
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 98.34% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 96.67% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.17% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.33% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 91.74% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 91.32% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.23% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.17% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.27% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.63% 82.69%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.18% 89.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.96% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.22% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.10% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.01% 95.56%
CHEMBL2535 P11166 Glucose transporter 85.99% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.71% 96.95%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.26% 90.24%
CHEMBL3983 P33981 Dual specificity protein kinase TTK 85.14% 98.99%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.30% 97.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.25% 97.21%
CHEMBL3194 P02766 Transthyretin 83.87% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.06% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.05% 97.14%
CHEMBL2581 P07339 Cathepsin D 81.49% 98.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.77% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.58% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.45% 91.07%

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.
Ulmus davidiana var. japonica

Cross-Links

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PubChem 163004490
LOTUS LTS0160267
wikiData Q105252112