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(3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-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 1421ceed-eea7-4146-a01e-d32d2e5dd71e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
SMILES (Canonical) CC(CCC=C(CO)CO)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C
SMILES (Isomeric) C[C@@H](CCC=C(CO)CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
InChI InChI=1S/C30H48O4/c1-19(8-7-9-20(17-31)18-32)21-10-15-30(6)26-22(11-14-29(21,30)5)28(4)13-12-25(34)27(2,3)24(28)16-23(26)33/h9,19,21,24-25,31-32,34H,7-8,10-18H2,1-6H3/t19-,21+,24-,25-,28+,29+,30-/m0/s1
InChI Key SFOQBXHAGFVBPZ-IKCBBQNGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O4
Molecular Weight 472.70 g/mol
Exact Mass 472.35526001 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.60
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-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 + 0.9885 98.85%
Caco-2 + 0.5121 51.21%
Blood Brain Barrier + 0.6991 69.91%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7533 75.33%
OATP2B1 inhibitior - 0.8612 86.12%
OATP1B1 inhibitior + 0.8170 81.70%
OATP1B3 inhibitior + 0.8529 85.29%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5197 51.97%
BSEP inhibitior + 0.8885 88.85%
P-glycoprotein inhibitior - 0.4796 47.96%
P-glycoprotein substrate - 0.6408 64.08%
CYP3A4 substrate + 0.6612 66.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.9344 93.44%
CYP2C9 inhibition - 0.8796 87.96%
CYP2C19 inhibition - 0.9079 90.79%
CYP2D6 inhibition - 0.9388 93.88%
CYP1A2 inhibition - 0.9316 93.16%
CYP2C8 inhibition - 0.6934 69.34%
CYP inhibitory promiscuity - 0.8727 87.27%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6729 67.29%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9392 93.92%
Skin irritation - 0.5490 54.90%
Skin corrosion - 0.9587 95.87%
Ames mutagenesis - 0.7537 75.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6728 67.28%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.7743 77.43%
skin sensitisation - 0.8590 85.90%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7618 76.18%
Acute Oral Toxicity (c) III 0.7142 71.42%
Estrogen receptor binding + 0.7616 76.16%
Androgen receptor binding + 0.7441 74.41%
Thyroid receptor binding + 0.6909 69.09%
Glucocorticoid receptor binding + 0.8444 84.44%
Aromatase binding + 0.8290 82.90%
PPAR gamma + 0.6349 63.49%
Honey bee toxicity - 0.7690 76.90%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9776 97.76%

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
CHEMBL2581 P07339 Cathepsin D 97.85% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.48% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 91.66% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.69% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.56% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.40% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 90.32% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.84% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.64% 95.56%
CHEMBL325 Q13547 Histone deacetylase 1 88.82% 95.92%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.66% 82.69%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.22% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.14% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.00% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.37% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.16% 90.71%
CHEMBL1907 P15144 Aminopeptidase N 82.74% 93.31%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.21% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.96% 95.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.69% 93.03%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.17% 98.33%

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 162893436
LOTUS LTS0238514
wikiData Q105251912