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15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6-hydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-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 df0637f6-7eb2-4d3d-a746-e2c2e5e8c768
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name 15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6-hydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
SMILES (Canonical) CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)OC)C)O5)C)O)C
SMILES (Isomeric) CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)OC)C)O5)C)O)C
InChI InChI=1S/C29H42O7/c1-14-11-22(35-25(32)15(14)2)28(5,33)20-8-7-17-16-12-23-29(36-23)24(31)19(34-6)13-21(30)27(29,4)18(16)9-10-26(17,20)3/h16-20,22-24,31,33H,7-13H2,1-6H3
InChI Key GTIDNYLWNKOWQW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H42O7
Molecular Weight 502.60 g/mol
Exact Mass 502.29305367 g/mol
Topological Polar Surface Area (TPSA) 106.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6-hydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9463 94.63%
Caco-2 - 0.6617 66.17%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.7129 71.29%
OATP2B1 inhibitior - 0.7105 71.05%
OATP1B1 inhibitior + 0.8856 88.56%
OATP1B3 inhibitior + 0.8950 89.50%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6624 66.24%
BSEP inhibitior + 0.5933 59.33%
P-glycoprotein inhibitior + 0.5980 59.80%
P-glycoprotein substrate - 0.5167 51.67%
CYP3A4 substrate + 0.7639 76.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8953 89.53%
CYP3A4 inhibition - 0.8641 86.41%
CYP2C9 inhibition - 0.8149 81.49%
CYP2C19 inhibition - 0.8561 85.61%
CYP2D6 inhibition - 0.9444 94.44%
CYP1A2 inhibition - 0.6313 63.13%
CYP2C8 inhibition + 0.5691 56.91%
CYP inhibitory promiscuity - 0.9420 94.20%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5981 59.81%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9438 94.38%
Skin irritation - 0.5598 55.98%
Skin corrosion - 0.9206 92.06%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4131 41.31%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.5908 59.08%
skin sensitisation - 0.8409 84.09%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.7229 72.29%
Acute Oral Toxicity (c) I 0.3424 34.24%
Estrogen receptor binding + 0.6591 65.91%
Androgen receptor binding + 0.7824 78.24%
Thyroid receptor binding - 0.5339 53.39%
Glucocorticoid receptor binding + 0.7373 73.73%
Aromatase binding + 0.7725 77.25%
PPAR gamma + 0.6775 67.75%
Honey bee toxicity - 0.7517 75.17%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.9752 97.52%

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
CHEMBL204 P00734 Thrombin 97.69% 96.01%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.34% 85.14%
CHEMBL1902 P62942 FK506-binding protein 1A 92.43% 97.05%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 92.33% 92.68%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.83% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 91.17% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.94% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.29% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.20% 97.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.63% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.13% 94.00%
CHEMBL1871 P10275 Androgen Receptor 86.70% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.51% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.34% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 84.33% 94.73%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.95% 92.94%
CHEMBL2996 Q05655 Protein kinase C delta 83.70% 97.79%
CHEMBL4302 P08183 P-glycoprotein 1 82.45% 92.98%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.32% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.31% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.88% 91.07%
CHEMBL3820 P35557 Hexokinase type IV 81.86% 91.96%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.77% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.02% 93.56%

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.
Tubocapsicum anomalum

Cross-Links

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PubChem 73306783
LOTUS LTS0267133
wikiData Q105018804