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[(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate

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 b1365d27-2968-40f4-ad38-b20fb11e99d1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
SMILES (Canonical) CC1=C2C(C(C3(C(CC(C4(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26(43-18(6)35)24-28(9,21(40-15(3)32)10-20(36)29(24)12-38-29)25(42-17(5)34)23(41-16(4)33)22(13)27(30,7)8/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21-,23+,24-,25-,26-,28+,29-,30+/m0/s1
InChI Key KLIDFAOXPCGARX-IVYORAKTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O13
Molecular Weight 610.60 g/mol
Exact Mass 610.26254139 g/mol
Topological Polar Surface Area (TPSA) 184.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 1.29
H-Bond Acceptor 13
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9835 98.35%
Caco-2 - 0.7400 74.00%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8378 83.78%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.9032 90.32%
OATP1B3 inhibitior + 0.9093 90.93%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8614 86.14%
BSEP inhibitior + 0.8089 80.89%
P-glycoprotein inhibitior + 0.7778 77.78%
P-glycoprotein substrate + 0.5241 52.41%
CYP3A4 substrate + 0.6578 65.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8544 85.44%
CYP3A4 inhibition - 0.8613 86.13%
CYP2C9 inhibition - 0.7877 78.77%
CYP2C19 inhibition - 0.8528 85.28%
CYP2D6 inhibition - 0.9227 92.27%
CYP1A2 inhibition - 0.7731 77.31%
CYP2C8 inhibition + 0.6467 64.67%
CYP inhibitory promiscuity - 0.9324 93.24%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5890 58.90%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.8858 88.58%
Skin irritation - 0.6219 62.19%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 0.6164 61.64%
Human Ether-a-go-go-Related Gene inhibition - 0.6332 63.32%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.5243 52.43%
skin sensitisation - 0.7685 76.85%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.6325 63.25%
Acute Oral Toxicity (c) III 0.4152 41.52%
Estrogen receptor binding + 0.7352 73.52%
Androgen receptor binding + 0.6842 68.42%
Thyroid receptor binding + 0.5138 51.38%
Glucocorticoid receptor binding + 0.7210 72.10%
Aromatase binding + 0.6857 68.57%
PPAR gamma + 0.7240 72.40%
Honey bee toxicity - 0.6440 64.40%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9891 98.91%

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 96.26% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.95% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.91% 85.14%
CHEMBL2581 P07339 Cathepsin D 89.42% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.38% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.12% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.07% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 85.44% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.36% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.77% 97.09%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.60% 81.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.34% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.91% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.32% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.79% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.20% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.49% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.96% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.02% 97.14%

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.
Taxus cuspidata

Cross-Links

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PubChem 5321763
NPASS NPC49016
LOTUS LTS0071163
wikiData Q105142640