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(1S,2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid

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 1150ed54-0d13-4342-bfcc-4e2447e1ad8a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives
IUPAC Name (1S,2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H54O7/c1-23-13-19-39(35(43)44)20-14-27-26(34(39)24(23)2)9-11-30-36(27,3)17-15-31-37(30,4)18-16-32(41)38(31,5)22-46-33(42)12-8-25-7-10-28(40)29(21-25)45-6/h7-10,12,21,23-24,27,30-32,34,40-41H,11,13-20,22H2,1-6H3,(H,43,44)/b12-8-/t23-,24+,27-,30+,31-,32+,34+,36+,37-,38-,39+/m1/s1
InChI Key MSZMBCCZDCLCSY-NBWVGYPQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H54O7
Molecular Weight 634.80 g/mol
Exact Mass 634.38695406 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 7.90
Atomic LogP (AlogP) 7.65
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9929 99.29%
Caco-2 - 0.8218 82.18%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8640 86.40%
OATP2B1 inhibitior - 0.5706 57.06%
OATP1B1 inhibitior + 0.8707 87.07%
OATP1B3 inhibitior + 0.8345 83.45%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8157 81.57%
BSEP inhibitior + 0.9606 96.06%
P-glycoprotein inhibitior + 0.7681 76.81%
P-glycoprotein substrate + 0.5442 54.42%
CYP3A4 substrate + 0.7120 71.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8601 86.01%
CYP3A4 inhibition - 0.7114 71.14%
CYP2C9 inhibition - 0.7755 77.55%
CYP2C19 inhibition - 0.7349 73.49%
CYP2D6 inhibition - 0.9280 92.80%
CYP1A2 inhibition + 0.6842 68.42%
CYP2C8 inhibition + 0.8316 83.16%
CYP inhibitory promiscuity - 0.8933 89.33%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6805 68.05%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.9306 93.06%
Skin irritation - 0.6299 62.99%
Skin corrosion - 0.9624 96.24%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3630 36.30%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.5976 59.76%
skin sensitisation - 0.8944 89.44%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.9342 93.42%
Acute Oral Toxicity (c) III 0.3959 39.59%
Estrogen receptor binding + 0.8325 83.25%
Androgen receptor binding + 0.7754 77.54%
Thyroid receptor binding + 0.5251 52.51%
Glucocorticoid receptor binding + 0.8324 83.24%
Aromatase binding + 0.7088 70.88%
PPAR gamma + 0.7335 73.35%
Honey bee toxicity - 0.7750 77.50%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5245 52.45%
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 98.44% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.33% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 95.26% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.16% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.85% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.78% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.32% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.69% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.53% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.19% 89.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.48% 96.00%
CHEMBL4208 P20618 Proteasome component C5 84.00% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.98% 92.94%
CHEMBL5028 O14672 ADAM10 83.21% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.15% 100.00%
CHEMBL3194 P02766 Transthyretin 83.04% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.38% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.80% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 81.79% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.66% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.57% 91.07%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.89% 91.79%

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.
Stizophyllum riparium

Cross-Links

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PubChem 44584521
LOTUS LTS0256896
wikiData Q105171545