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(1S,2R,7S,9R,11S,12S,15R,16S)-15-[(1R,4R,5R,8R)-8-(hydroxymethyl)-1-methyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-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 14053a3f-0c4f-430c-80e7-522c7df90b71
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
IUPAC Name (1S,2R,7S,9R,11S,12S,15R,16S)-15-[(1R,4R,5R,8R)-8-(hydroxymethyl)-1-methyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
SMILES (Canonical) CC12CCC3C(C1CCC2C4COC5(CC4OC(=O)C5CO)C)CC6C7(C3(C(=O)CCC7)C)O6
SMILES (Isomeric) C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@@H]4CO[C@@]5(C[C@H]4OC(=O)[C@@H]5CO)C)C[C@@H]6[C@]7([C@@]3(C(=O)CCC7)C)O6
InChI InChI=1S/C28H40O6/c1-25-10-8-19-15(11-23-28(34-23)9-4-5-22(30)27(19,28)3)17(25)6-7-18(25)16-14-32-26(2)12-21(16)33-24(31)20(26)13-29/h15-21,23,29H,4-14H2,1-3H3/t15-,16-,17-,18+,19-,20-,21+,23+,25-,26+,27-,28+/m0/s1
InChI Key FJPQJEHOKDFYRM-SQYCOMFMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40O6
Molecular Weight 472.60 g/mol
Exact Mass 472.28248899 g/mol
Topological Polar Surface Area (TPSA) 85.40 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.67
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,7S,9R,11S,12S,15R,16S)-15-[(1R,4R,5R,8R)-8-(hydroxymethyl)-1-methyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-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 + 0.8641 86.41%
Caco-2 - 0.6675 66.75%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.7449 74.49%
OATP2B1 inhibitior - 0.5648 56.48%
OATP1B1 inhibitior + 0.8372 83.72%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8740 87.40%
P-glycoprotein inhibitior - 0.4414 44.14%
P-glycoprotein substrate + 0.5205 52.05%
CYP3A4 substrate + 0.7142 71.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8465 84.65%
CYP3A4 inhibition - 0.7758 77.58%
CYP2C9 inhibition - 0.8479 84.79%
CYP2C19 inhibition - 0.8803 88.03%
CYP2D6 inhibition - 0.9539 95.39%
CYP1A2 inhibition - 0.8561 85.61%
CYP2C8 inhibition + 0.4590 45.90%
CYP inhibitory promiscuity - 0.9595 95.95%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6569 65.69%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9323 93.23%
Skin irritation - 0.6960 69.60%
Skin corrosion - 0.9240 92.40%
Ames mutagenesis - 0.5978 59.78%
Human Ether-a-go-go-Related Gene inhibition - 0.5944 59.44%
Micronuclear - 0.7100 71.00%
Hepatotoxicity + 0.5107 51.07%
skin sensitisation - 0.9081 90.81%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.4902 49.02%
Acute Oral Toxicity (c) I 0.4717 47.17%
Estrogen receptor binding + 0.7558 75.58%
Androgen receptor binding + 0.7639 76.39%
Thyroid receptor binding - 0.4895 48.95%
Glucocorticoid receptor binding + 0.7874 78.74%
Aromatase binding + 0.6627 66.27%
PPAR gamma + 0.6023 60.23%
Honey bee toxicity - 0.7690 76.90%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9234 92.34%

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
CHEMBL1994 P08235 Mineralocorticoid receptor 92.59% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.07% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.78% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.93% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.17% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 87.18% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.56% 97.25%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.16% 93.04%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.00% 85.14%
CHEMBL1914 P06276 Butyrylcholinesterase 85.94% 95.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.23% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.74% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.34% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.70% 92.62%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.49% 96.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.85% 94.00%
CHEMBL2996 Q05655 Protein kinase C delta 81.52% 97.79%
CHEMBL1871 P10275 Androgen Receptor 80.80% 96.43%

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.
Datura metel

Cross-Links

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PubChem 163076819
LOTUS LTS0173724
wikiData Q104996262