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2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,7-trihydroxy-6-methyl-5-propan-2-ylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[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

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Internal ID c8e57e49-189c-4a1b-bfd4-be6198fd3a5b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,7-trihydroxy-6-methyl-5-propan-2-ylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC(C)C(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(C)CO
SMILES (Isomeric) CC(C)C(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(C)CO
InChI InChI=1S/C30H50O7/c1-16(2)18(17(3)15-31)11-26(35)29(6,36)25-8-10-30(37)20-12-22(32)21-13-23(33)24(34)14-27(21,4)19(20)7-9-28(25,30)5/h12,16-19,21,23-26,31,33-37H,7-11,13-15H2,1-6H3
InChI Key XYCNEICIRVKPEK-UHFFFAOYSA-N
Popularity 0 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 1.90
Atomic LogP (AlogP) 2.59
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,7-trihydroxy-6-methyl-5-propan-2-ylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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 - 0.5990 59.90%
Blood Brain Barrier + 0.6385 63.85%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.8660 86.60%
OATP2B1 inhibitior - 0.5749 57.49%
OATP1B1 inhibitior + 0.9085 90.85%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5202 52.02%
BSEP inhibitior + 0.5641 56.41%
P-glycoprotein inhibitior - 0.5596 55.96%
P-glycoprotein substrate + 0.5907 59.07%
CYP3A4 substrate + 0.6883 68.83%
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 - 0.6239 62.39%
CYP inhibitory promiscuity - 0.9020 90.20%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7189 71.89%
Eye corrosion - 0.9935 99.35%
Eye irritation - 0.9398 93.98%
Skin irritation + 0.5518 55.18%
Skin corrosion - 0.9581 95.81%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4650 46.50%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5870 58.70%
skin sensitisation - 0.8458 84.58%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8437 84.37%
Acute Oral Toxicity (c) III 0.7157 71.57%
Estrogen receptor binding + 0.7530 75.30%
Androgen receptor binding + 0.7462 74.62%
Thyroid receptor binding + 0.5782 57.82%
Glucocorticoid receptor binding + 0.7129 71.29%
Aromatase binding + 0.6021 60.21%
PPAR gamma + 0.5477 54.77%
Honey bee toxicity - 0.8182 81.82%
Biodegradation - 0.8250 82.50%
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 99.37% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.02% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.29% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.97% 83.82%
CHEMBL2581 P07339 Cathepsin D 97.61% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.70% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.59% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.29% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.65% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.25% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.91% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.21% 95.89%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.35% 94.78%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.59% 97.14%
CHEMBL220 P22303 Acetylcholinesterase 86.39% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.47% 100.00%
CHEMBL1977 P11473 Vitamin D receptor 82.38% 99.43%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.01% 90.24%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.88% 93.04%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.64% 96.90%
CHEMBL1871 P10275 Androgen Receptor 80.37% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.18% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.15% 96.77%

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.
Diplazium donianum

Cross-Links

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PubChem 162911181
LOTUS LTS0172559
wikiData Q105344425