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(2R,3R,5R,10S,12S,13R,14R,17R)-2,3,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-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 46d83dfe-ad51-4b77-912b-9ede80c8937c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R,3R,5R,10S,12S,13R,14R,17R)-2,3,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H50O7/c1-26(2)21-13-19(32)24-18(28(21,5)14-20(33)25(26)36)12-23(35)30(7)17(10-11-29(24,30)6)16(15-31)8-9-22(34)27(3,4)37/h16-17,20-23,25,31,33-37H,8-15H2,1-7H3/t16-,17+,20+,21-,22+,23-,25-,28+,29-,30-/m0/s1
InChI Key FVNOMENBXLRMPE-YZPVWUHISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O7
Molecular Weight 522.70 g/mol
Exact Mass 522.35565393 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.74
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,5R,10S,12S,13R,14R,17R)-2,3,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9922 99.22%
Caco-2 - 0.6257 62.57%
Blood Brain Barrier + 0.6385 63.85%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8660 86.60%
OATP2B1 inhibitior - 0.7189 71.89%
OATP1B1 inhibitior + 0.8771 87.71%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5202 52.02%
BSEP inhibitior + 0.6304 63.04%
P-glycoprotein inhibitior - 0.5373 53.73%
P-glycoprotein substrate + 0.6261 62.61%
CYP3A4 substrate + 0.6831 68.31%
CYP2C9 substrate - 0.8204 82.04%
CYP2D6 substrate - 0.8901 89.01%
CYP3A4 inhibition - 0.8568 85.68%
CYP2C9 inhibition - 0.8540 85.40%
CYP2C19 inhibition - 0.9231 92.31%
CYP2D6 inhibition - 0.9442 94.42%
CYP1A2 inhibition - 0.9282 92.82%
CYP2C8 inhibition - 0.6444 64.44%
CYP inhibitory promiscuity - 0.9020 90.20%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7189 71.89%
Eye corrosion - 0.9935 99.35%
Eye irritation - 0.9290 92.90%
Skin irritation + 0.5518 55.18%
Skin corrosion - 0.9581 95.81%
Ames mutagenesis - 0.6479 64.79%
Human Ether-a-go-go-Related Gene inhibition - 0.4591 45.91%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7137 71.37%
skin sensitisation - 0.8458 84.58%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5148 51.48%
Acute Oral Toxicity (c) III 0.7157 71.57%
Estrogen receptor binding + 0.7381 73.81%
Androgen receptor binding + 0.7168 71.68%
Thyroid receptor binding + 0.6121 61.21%
Glucocorticoid receptor binding + 0.7565 75.65%
Aromatase binding + 0.7403 74.03%
PPAR gamma + 0.5459 54.59%
Honey bee toxicity - 0.7438 74.38%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9848 98.48%

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 98.69% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.95% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.12% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.58% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.36% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.75% 82.69%
CHEMBL2996 Q05655 Protein kinase C delta 91.78% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.94% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.14% 96.61%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.97% 93.04%
CHEMBL1977 P11473 Vitamin D receptor 88.94% 99.43%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.67% 94.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.20% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.09% 98.05%
CHEMBL299 P17252 Protein kinase C alpha 85.38% 98.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.63% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.91% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.08% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 82.96% 97.05%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.21% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.76% 95.56%
CHEMBL1907 P15144 Aminopeptidase N 81.23% 93.31%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.83% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.73% 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 71712506
LOTUS LTS0155882
wikiData Q105002568