PlantaeDB Logo
Login Sign-up

1,2,3,5,14-Pentahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-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

Top
Internal ID 56bf6d98-4de0-4209-a0ba-1bcca7c0f39d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
IUPAC Name 1,2,3,5,14-pentahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC12CCC3C(=CC(=O)C4(C3(C(C(C(C4)O)O)O)C)O)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O
SMILES (Isomeric) CC12CCC3C(=CC(=O)C4(C3(C(C(C(C4)O)O)O)C)O)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O
InChI InChI=1S/C27H44O9/c1-22(2,33)9-8-18(29)25(5,34)17-7-11-26(35)15-12-19(30)27(36)13-16(28)20(31)21(32)24(27,4)14(15)6-10-23(17,26)3/h12,14,16-18,20-21,28-29,31-36H,6-11,13H2,1-5H3
InChI Key NVWOXHIJJRKUQA-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C27H44O9
Molecular Weight 512.60 g/mol
Exact Mass 512.29853298 g/mol
Topological Polar Surface Area (TPSA) 179.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -0.06
H-Bond Acceptor 9
H-Bond Donor 8
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1,2,3,5,14-Pentahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9876 98.76%
Caco-2 - 0.6685 66.85%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7639 76.39%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.9167 91.67%
OATP1B3 inhibitior + 0.8829 88.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6659 66.59%
P-glycoprotein inhibitior - 0.6250 62.50%
P-glycoprotein substrate + 0.5482 54.82%
CYP3A4 substrate + 0.6730 67.30%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8847 88.47%
CYP3A4 inhibition - 0.8669 86.69%
CYP2C9 inhibition - 0.8366 83.66%
CYP2C19 inhibition - 0.7655 76.55%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.9041 90.41%
CYP2C8 inhibition - 0.7066 70.66%
CYP inhibitory promiscuity - 0.8821 88.21%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6704 67.04%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9386 93.86%
Skin irritation + 0.6255 62.55%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7470 74.70%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.5070 50.70%
skin sensitisation - 0.7756 77.56%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8747 87.47%
Acute Oral Toxicity (c) I 0.5472 54.72%
Estrogen receptor binding + 0.7637 76.37%
Androgen receptor binding + 0.7667 76.67%
Thyroid receptor binding + 0.5853 58.53%
Glucocorticoid receptor binding + 0.7692 76.92%
Aromatase binding + 0.7243 72.43%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.8718 87.18%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9906 99.06%

Targets

Top

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 98.68% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.44% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.35% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.30% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.34% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.39% 97.09%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 91.94% 94.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.75% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.94% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.37% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.93% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.05% 100.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.91% 85.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.27% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.71% 95.89%
CHEMBL1871 P10275 Androgen Receptor 83.47% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.37% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.13% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.66% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.89% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.65% 91.03%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.53% 94.23%

Plants that contains it

Top
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.
Rhaponticum carthamoides subsp. carthamoides
Silene brahuica

Cross-Links

Top
PubChem 163015825
LOTUS LTS0039310
wikiData Q104251682