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[2,12,14-Triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-15-yl] 3-methylbutanoate

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 98e433c3-74d4-45b2-ad80-017c4059527b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [2,12,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-15-yl] 3-methylbutanoate
SMILES (Canonical) CC1C(=O)OC2C1(C(C3C(C(CCC(=C)C2Cl)OC(=O)C)(C(C(C(C34CO4)OC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)O
SMILES (Isomeric) CC1C(=O)OC2C1(C(C3C(C(CCC(=C)C2Cl)OC(=O)C)(C(C(C(C34CO4)OC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)O
InChI InChI=1S/C36H51ClO14/c1-16(2)13-24(41)49-27-30(47-21(8)39)34(10)23(46-20(7)38)12-11-18(5)26(37)29-36(44,19(6)33(43)51-29)32(48-22(9)40)28(34)35(15-45-35)31(27)50-25(42)14-17(3)4/h16-17,19,23,26-32,44H,5,11-15H2,1-4,6-10H3
InChI Key BKJLWFMCJRNXAB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H51ClO14
Molecular Weight 743.20 g/mol
Exact Mass 742.2967340 g/mol
Topological Polar Surface Area (TPSA) 191.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.35
H-Bond Acceptor 14
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2,12,14-Triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-15-yl] 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9859 98.59%
Caco-2 - 0.8347 83.47%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7269 72.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8011 80.11%
OATP1B3 inhibitior + 0.8524 85.24%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9483 94.83%
P-glycoprotein inhibitior + 0.7917 79.17%
P-glycoprotein substrate + 0.5877 58.77%
CYP3A4 substrate + 0.7009 70.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8703 87.03%
CYP3A4 inhibition - 0.7746 77.46%
CYP2C9 inhibition - 0.7423 74.23%
CYP2C19 inhibition - 0.7957 79.57%
CYP2D6 inhibition - 0.9045 90.45%
CYP1A2 inhibition - 0.7233 72.33%
CYP2C8 inhibition + 0.5624 56.24%
CYP inhibitory promiscuity - 0.8713 87.13%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8182 81.82%
Carcinogenicity (trinary) Danger 0.4409 44.09%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.9030 90.30%
Skin irritation - 0.6206 62.06%
Skin corrosion - 0.8499 84.99%
Ames mutagenesis - 0.5937 59.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5363 53.63%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5015 50.15%
skin sensitisation - 0.7561 75.61%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.6756 67.56%
Acute Oral Toxicity (c) III 0.6063 60.63%
Estrogen receptor binding + 0.7422 74.22%
Androgen receptor binding + 0.6933 69.33%
Thyroid receptor binding + 0.5167 51.67%
Glucocorticoid receptor binding + 0.7324 73.24%
Aromatase binding + 0.6781 67.81%
PPAR gamma + 0.7244 72.44%
Honey bee toxicity - 0.6594 65.94%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9893 98.93%

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 97.48% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.98% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.00% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.68% 96.47%
CHEMBL2581 P07339 Cathepsin D 91.16% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 90.25% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.98% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.36% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.74% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.97% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.94% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.25% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.04% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 84.21% 92.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.74% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.40% 89.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.07% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.70% 95.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.12% 95.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.82% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.80% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.03% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.70% 93.04%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.17% 96.77%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73093838
LOTUS LTS0012651
wikiData Q104937640