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[(3S,3aS,5aR,5bR,6R,7S,7aR,9S,11aR,11bR,13aR,13bS)-7,9-dihydroxy-3a,5a,5b,11a-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-6-yl] (E)-3-(3,4-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 efd3ccf6-1317-4585-9dec-bd6ad05875cc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(3S,3aS,5aR,5bR,6R,7S,7aR,9S,11aR,11bR,13aR,13bS)-7,9-dihydroxy-3a,5a,5b,11a-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-6-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC(=C)C1CCC2C1(CCC3(C2CCC4C3(C(C(C5C4(CCC(C5=C)O)C)O)OC(=O)C=CC6=CC(=C(C=C6)O)O)C)C)C
SMILES (Isomeric) CC(=C)[C@@H]1CC[C@@H]2[C@@]1(CC[C@@]3([C@@H]2CC[C@H]4[C@]3([C@H]([C@H]([C@@H]5[C@@]4(CC[C@@H](C5=C)O)C)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)C)C
InChI InChI=1S/C38H52O6/c1-21(2)24-10-11-25-26-12-14-30-36(5)17-16-27(39)22(3)32(36)33(43)34(38(30,7)37(26,6)19-18-35(24,25)4)44-31(42)15-9-23-8-13-28(40)29(41)20-23/h8-9,13,15,20,24-27,30,32-34,39-41,43H,1,3,10-12,14,16-19H2,2,4-7H3/b15-9+/t24-,25-,26+,27-,30+,32+,33-,34-,35+,36+,37+,38-/m0/s1
InChI Key OTAUUXKGESXLNO-GMOXMYIPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H52O6
Molecular Weight 604.80 g/mol
Exact Mass 604.37638937 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 8.30
Atomic LogP (AlogP) 7.17
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 [(3S,3aS,5aR,5bR,6R,7S,7aR,9S,11aR,11bR,13aR,13bS)-7,9-dihydroxy-3a,5a,5b,11a-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-6-yl] (E)-3-(3,4-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 + 0.9920 99.20%
Caco-2 - 0.8366 83.66%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8200 82.00%
OATP2B1 inhibitior - 0.7149 71.49%
OATP1B1 inhibitior + 0.8634 86.34%
OATP1B3 inhibitior - 0.2394 23.94%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8321 83.21%
BSEP inhibitior + 0.9490 94.90%
P-glycoprotein inhibitior + 0.6909 69.09%
P-glycoprotein substrate + 0.5261 52.61%
CYP3A4 substrate + 0.7321 73.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8641 86.41%
CYP3A4 inhibition - 0.8077 80.77%
CYP2C9 inhibition - 0.7522 75.22%
CYP2C19 inhibition - 0.5340 53.40%
CYP2D6 inhibition - 0.9175 91.75%
CYP1A2 inhibition + 0.6452 64.52%
CYP2C8 inhibition + 0.7625 76.25%
CYP inhibitory promiscuity - 0.9020 90.20%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5987 59.87%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9204 92.04%
Skin irritation + 0.5262 52.62%
Skin corrosion - 0.9406 94.06%
Ames mutagenesis - 0.6728 67.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7791 77.91%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8018 80.18%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.9055 90.55%
Acute Oral Toxicity (c) III 0.3912 39.12%
Estrogen receptor binding + 0.7763 77.63%
Androgen receptor binding + 0.7811 78.11%
Thyroid receptor binding + 0.5275 52.75%
Glucocorticoid receptor binding + 0.7026 70.26%
Aromatase binding + 0.7244 72.44%
PPAR gamma + 0.7241 72.41%
Honey bee toxicity - 0.6966 69.66%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6155 61.55%
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 99.71% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.60% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.82% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.98% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.87% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.39% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.03% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.70% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.30% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.89% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.42% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.40% 95.89%
CHEMBL3194 P02766 Transthyretin 89.30% 90.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.73% 97.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.91% 91.03%
CHEMBL340 P08684 Cytochrome P450 3A4 87.27% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.03% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.41% 96.38%
CHEMBL221 P23219 Cyclooxygenase-1 84.54% 90.17%
CHEMBL2535 P11166 Glucose transporter 83.61% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.02% 96.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.65% 94.75%
CHEMBL5028 O14672 ADAM10 81.21% 97.50%

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.
Filicium decipiens

Cross-Links

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PubChem 163189060
LOTUS LTS0048618
wikiData Q105199456