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6-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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 7329d522-8000-4659-843d-02ec514b448a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name 6-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H42O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-19-16-24(29)23-15-18(28)10-13-27(23,5)22(19)11-14-26(20,21)4/h6,12,15,17,19-22,24,29-30H,7-11,13-14,16H2,1-5H3/b12-6+/t17-,19?,20?,21?,22?,24?,26?,27?/m1/s1
InChI Key KSNLRAICCKNAFF-SCMANRQESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42O3
Molecular Weight 414.60 g/mol
Exact Mass 414.31339520 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 4.90
Atomic LogP (AlogP) 5.46
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-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 - 0.5940 59.40%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7488 74.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8601 86.01%
OATP1B3 inhibitior + 0.9770 97.70%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior + 0.8818 88.18%
P-glycoprotein inhibitior - 0.4932 49.32%
P-glycoprotein substrate - 0.6597 65.97%
CYP3A4 substrate + 0.7487 74.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8974 89.74%
CYP3A4 inhibition - 0.8352 83.52%
CYP2C9 inhibition - 0.9157 91.57%
CYP2C19 inhibition - 0.9190 91.90%
CYP2D6 inhibition - 0.9486 94.86%
CYP1A2 inhibition - 0.9339 93.39%
CYP2C8 inhibition - 0.6121 61.21%
CYP inhibitory promiscuity - 0.6524 65.24%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5964 59.64%
Eye corrosion - 0.9955 99.55%
Eye irritation - 0.9728 97.28%
Skin irritation + 0.6811 68.11%
Skin corrosion - 0.9613 96.13%
Ames mutagenesis - 0.7537 75.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4927 49.27%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.5231 52.31%
skin sensitisation - 0.5590 55.90%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8869 88.69%
Acute Oral Toxicity (c) III 0.7111 71.11%
Estrogen receptor binding + 0.9394 93.94%
Androgen receptor binding + 0.8198 81.98%
Thyroid receptor binding + 0.7331 73.31%
Glucocorticoid receptor binding + 0.9055 90.55%
Aromatase binding + 0.6649 66.49%
PPAR gamma + 0.5991 59.91%
Honey bee toxicity - 0.7516 75.16%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9920 99.20%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.93% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.21% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.30% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.17% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.15% 100.00%
CHEMBL1871 P10275 Androgen Receptor 93.53% 96.43%
CHEMBL2581 P07339 Cathepsin D 93.31% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.32% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.30% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.35% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 86.89% 97.05%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.53% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.05% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.98% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.94% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 82.19% 90.17%
CHEMBL4208 P20618 Proteasome component C5 81.76% 90.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.52% 93.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.61% 85.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.27% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.12% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.04% 100.00%

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.
There are no matching plants.

Cross-Links

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PubChem 163193154
LOTUS LTS0261687
wikiData Q105145510