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[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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] (Z)-3-(4-hydroxy-3-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 c92f7f2c-2370-4200-927f-59e9d60e91b3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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] (Z)-3-(4-hydroxy-3-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)O)OC)C)C
SMILES (Isomeric) CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C\C6=CC(=C(C=C6)O)OC)C)C
InChI InChI=1S/C40H58O4/c1-25(2)27-16-19-37(5)22-23-39(7)28(35(27)37)12-14-32-38(6)20-18-33(36(3,4)31(38)17-21-40(32,39)8)44-34(42)15-11-26-10-13-29(41)30(24-26)43-9/h10-11,13,15,24,27-28,31-33,35,41H,1,12,14,16-23H2,2-9H3/b15-11-/t27-,28+,31-,32+,33-,35+,37+,38-,39+,40+/m0/s1
InChI Key CWBPOOVULYCSDV-GURQSFPHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H58O4
Molecular Weight 602.90 g/mol
Exact Mass 602.43351033 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 12.10
Atomic LogP (AlogP) 10.00
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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] (Z)-3-(4-hydroxy-3-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 + 0.9956 99.56%
Caco-2 - 0.7999 79.99%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8038 80.38%
OATP2B1 inhibitior - 0.7124 71.24%
OATP1B1 inhibitior + 0.8735 87.35%
OATP1B3 inhibitior + 0.8062 80.62%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9692 96.92%
P-glycoprotein inhibitior + 0.7678 76.78%
P-glycoprotein substrate - 0.5497 54.97%
CYP3A4 substrate + 0.7186 71.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8548 85.48%
CYP3A4 inhibition + 0.5229 52.29%
CYP2C9 inhibition - 0.6446 64.46%
CYP2C19 inhibition + 0.5574 55.74%
CYP2D6 inhibition - 0.9090 90.90%
CYP1A2 inhibition + 0.6022 60.22%
CYP2C8 inhibition + 0.8565 85.65%
CYP inhibitory promiscuity - 0.8417 84.17%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8820 88.20%
Carcinogenicity (trinary) Non-required 0.6260 62.60%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9249 92.49%
Skin irritation - 0.6061 60.61%
Skin corrosion - 0.9666 96.66%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7832 78.32%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.7606 76.06%
skin sensitisation - 0.8001 80.01%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.9040 90.40%
Acute Oral Toxicity (c) IV 0.4556 45.56%
Estrogen receptor binding + 0.7662 76.62%
Androgen receptor binding + 0.8158 81.58%
Thyroid receptor binding + 0.5602 56.02%
Glucocorticoid receptor binding + 0.7846 78.46%
Aromatase binding + 0.7570 75.70%
PPAR gamma + 0.7449 74.49%
Honey bee toxicity - 0.6765 67.65%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
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 99.07% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.81% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 97.21% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.98% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.85% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.54% 95.56%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 91.74% 83.65%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.17% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.90% 89.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.83% 92.62%
CHEMBL3194 P02766 Transthyretin 87.41% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.78% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.27% 91.19%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.87% 85.30%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.18% 91.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.06% 97.09%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 83.76% 100.00%
CHEMBL2535 P11166 Glucose transporter 83.59% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.22% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.42% 100.00%
CHEMBL2581 P07339 Cathepsin D 82.17% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.51% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.04% 96.95%

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.
Ceriops decandra
Ceriops tagal

Cross-Links

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PubChem 101772016
LOTUS LTS0133840
wikiData Q104971142