11-hydroxy-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one

Details

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Internal ID b55d51a7-254a-4a12-a824-b277b351e329
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name 11-hydroxy-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
SMILES (Canonical) CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)O)C)C)C)C)C
SMILES (Isomeric) CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)O)C)C)C)C)C
InChI InChI=1S/C29H48O2/c1-19-20(30)8-9-21-26(19,4)11-10-22-27(21,5)15-17-29(7)23-18-25(3,31)14-12-24(23,2)13-16-28(22,29)6/h19,21-23,31H,8-18H2,1-7H3
InChI Key NSZYLJDFTNURIA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H48O2
Molecular Weight 428.70 g/mol
Exact Mass 428.365430770 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 7.60
Atomic LogP (AlogP) 7.18
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11-hydroxy-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5226 52.26%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6930 69.30%
OATP2B1 inhibitior - 0.7195 71.95%
OATP1B1 inhibitior + 0.9504 95.04%
OATP1B3 inhibitior + 0.9838 98.38%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.6500 65.00%
BSEP inhibitior + 0.8620 86.20%
P-glycoprotein inhibitior - 0.7483 74.83%
P-glycoprotein substrate - 0.8147 81.47%
CYP3A4 substrate + 0.6773 67.73%
CYP2C9 substrate - 0.8272 82.72%
CYP2D6 substrate - 0.8035 80.35%
CYP3A4 inhibition - 0.7923 79.23%
CYP2C9 inhibition - 0.8388 83.88%
CYP2C19 inhibition - 0.9454 94.54%
CYP2D6 inhibition - 0.9694 96.94%
CYP1A2 inhibition - 0.6473 64.73%
CYP2C8 inhibition - 0.8823 88.23%
CYP inhibitory promiscuity - 0.9834 98.34%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6136 61.36%
Eye corrosion - 0.9774 97.74%
Eye irritation - 0.9134 91.34%
Skin irritation + 0.6601 66.01%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis - 0.7440 74.40%
Human Ether-a-go-go-Related Gene inhibition - 0.3952 39.52%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.6999 69.99%
skin sensitisation + 0.5447 54.47%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.4632 46.32%
Acute Oral Toxicity (c) III 0.8413 84.13%
Estrogen receptor binding + 0.7624 76.24%
Androgen receptor binding + 0.6070 60.70%
Thyroid receptor binding + 0.6327 63.27%
Glucocorticoid receptor binding + 0.7775 77.75%
Aromatase binding + 0.7173 71.73%
PPAR gamma + 0.5313 53.13%
Honey bee toxicity - 0.8214 82.14%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9287 92.87%

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
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.46% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.32% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.52% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.41% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.09% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.04% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.59% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.88% 91.11%
CHEMBL1871 P10275 Androgen Receptor 85.28% 96.43%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.22% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.69% 93.03%
CHEMBL1902 P62942 FK506-binding protein 1A 82.91% 97.05%
CHEMBL2581 P07339 Cathepsin D 82.36% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 81.56% 94.75%

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.
Euonymus revolutus

Cross-Links

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PubChem 163009749
LOTUS LTS0044997
wikiData Q105185329