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methyl (Z,6R)-6-[(3S,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-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 0a459fba-73ef-4557-b997-e9cfab0a9401
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (Z,6R)-6-[(3S,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate
SMILES (Canonical) CC(CCC=C(C)C(=O)OC)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C
SMILES (Isomeric) C[C@H](CC/C=C(/C)\C(=O)OC)[C@@H]1CC[C@]2([C@]1(CC[C@@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
InChI InChI=1S/C31H50O3/c1-20(10-9-11-21(2)27(33)34-8)22-14-18-31(7)24-12-13-25-28(3,4)26(32)16-17-29(25,5)23(24)15-19-30(22,31)6/h11-12,20,22-23,25-26,32H,9-10,13-19H2,1-8H3/b21-11-/t20-,22+,23-,25+,26+,29-,30+,31-/m1/s1
InChI Key IEGXLGUOYQNQKL-LJHNDNGLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O3
Molecular Weight 470.70 g/mol
Exact Mass 470.37599545 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 8.20
Atomic LogP (AlogP) 7.49
H-Bond Acceptor 3
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 methyl (Z,6R)-6-[(3S,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-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 + 0.9972 99.72%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8562 85.62%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.8479 84.79%
OATP1B3 inhibitior + 0.8156 81.56%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9830 98.30%
P-glycoprotein inhibitior + 0.6318 63.18%
P-glycoprotein substrate - 0.5515 55.15%
CYP3A4 substrate + 0.6940 69.40%
CYP2C9 substrate - 0.7979 79.79%
CYP2D6 substrate - 0.8778 87.78%
CYP3A4 inhibition - 0.8616 86.16%
CYP2C9 inhibition - 0.6532 65.32%
CYP2C19 inhibition - 0.7478 74.78%
CYP2D6 inhibition - 0.9487 94.87%
CYP1A2 inhibition - 0.9152 91.52%
CYP2C8 inhibition - 0.6293 62.93%
CYP inhibitory promiscuity - 0.7861 78.61%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6124 61.24%
Eye corrosion - 0.9948 99.48%
Eye irritation - 0.9525 95.25%
Skin irritation + 0.5899 58.99%
Skin corrosion - 0.9654 96.54%
Ames mutagenesis - 0.7737 77.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7979 79.79%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5916 59.16%
skin sensitisation - 0.6929 69.29%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7447 74.47%
Acute Oral Toxicity (c) III 0.6306 63.06%
Estrogen receptor binding + 0.7242 72.42%
Androgen receptor binding + 0.7475 74.75%
Thyroid receptor binding + 0.7407 74.07%
Glucocorticoid receptor binding + 0.8481 84.81%
Aromatase binding + 0.7388 73.88%
PPAR gamma + 0.6461 64.61%
Honey bee toxicity - 0.7388 73.88%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9928 99.28%

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 98.01% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.17% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.04% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.27% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 91.98% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.45% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.07% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.19% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.12% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.05% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.89% 94.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.38% 93.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.93% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.77% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.99% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.83% 92.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.67% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.65% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.42% 91.19%

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.
Pistacia lentiscus

Cross-Links

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PubChem 163061130
LOTUS LTS0041789
wikiData Q105111762