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(2R,3R,5R,10S,12S,13R,14S,17R)-17-[(2R,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol

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 12c40442-7331-4977-a505-e680e6016dac
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R,3R,5R,10S,12S,13R,14S,17R)-17-[(2R,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H50O6/c1-26(2)21-10-9-18-19(28(21,5)15-20(31)24(26)33)14-22(32)30(7)17(12-13-29(18,30)6)16-8-11-23(27(3,4)35)36-25(16)34/h16-17,20-25,31-35H,8-15H2,1-7H3/t16-,17-,20-,21+,22+,23-,24+,25-,28-,29+,30+/m1/s1
InChI Key HCKJOKVQVQMQGY-GIBQRVGNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O6
Molecular Weight 506.70 g/mol
Exact Mass 506.36073931 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.92
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 2

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,14S,17R)-17-[(2R,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9717 97.17%
Caco-2 - 0.6398 63.98%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7698 76.98%
OATP2B1 inhibitior - 0.5751 57.51%
OATP1B1 inhibitior + 0.8637 86.37%
OATP1B3 inhibitior + 0.9269 92.69%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior - 0.6092 60.92%
P-glycoprotein inhibitior - 0.5323 53.23%
P-glycoprotein substrate - 0.6286 62.86%
CYP3A4 substrate + 0.6961 69.61%
CYP2C9 substrate - 0.6008 60.08%
CYP2D6 substrate - 0.8084 80.84%
CYP3A4 inhibition - 0.8484 84.84%
CYP2C9 inhibition - 0.8850 88.50%
CYP2C19 inhibition - 0.8592 85.92%
CYP2D6 inhibition - 0.9347 93.47%
CYP1A2 inhibition - 0.8659 86.59%
CYP2C8 inhibition + 0.5566 55.66%
CYP inhibitory promiscuity - 0.9210 92.10%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6189 61.89%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9333 93.33%
Skin irritation + 0.5136 51.36%
Skin corrosion - 0.9279 92.79%
Ames mutagenesis - 0.7035 70.35%
Human Ether-a-go-go-Related Gene inhibition - 0.4476 44.76%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5949 59.49%
skin sensitisation - 0.7844 78.44%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6383 63.83%
Acute Oral Toxicity (c) III 0.3907 39.07%
Estrogen receptor binding + 0.6500 65.00%
Androgen receptor binding + 0.7442 74.42%
Thyroid receptor binding + 0.5708 57.08%
Glucocorticoid receptor binding + 0.7272 72.72%
Aromatase binding + 0.7163 71.63%
PPAR gamma + 0.5762 57.62%
Honey bee toxicity - 0.7831 78.31%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.9840 98.40%

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 96.82% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.08% 97.25%
CHEMBL204 P00734 Thrombin 92.70% 96.01%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.34% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.79% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.99% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.78% 89.05%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.27% 94.78%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.25% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.97% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 85.77% 97.79%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 84.77% 96.09%
CHEMBL259 P32245 Melanocortin receptor 4 84.28% 95.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.17% 82.69%
CHEMBL1871 P10275 Androgen Receptor 83.94% 96.43%
CHEMBL226 P30542 Adenosine A1 receptor 83.28% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.79% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.44% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.22% 94.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.16% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.50% 95.56%
CHEMBL1977 P11473 Vitamin D receptor 81.12% 99.43%
CHEMBL242 Q92731 Estrogen receptor beta 80.99% 98.35%
CHEMBL3920 Q04759 Protein kinase C theta 80.70% 97.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.65% 89.00%

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 101621661
LOTUS LTS0109786
wikiData Q104246772