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[(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,4,5,6,8-pentaacetyloxy-10-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl 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 715e7f7d-fb23-4e29-96ec-5c1f03f4543d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,4,5,6,8-pentaacetyloxy-10-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate
SMILES (Canonical) CC1=C2C(C(C3(C(CC(C(C3C(C2(CC1OC(=O)C)C(C)(C)O)O)COC(=O)C)OC(=O)C)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@H]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)O)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C32H46O14/c1-14-23(43-17(4)35)12-32(30(8,9)40)25(14)27(45-19(6)37)29(46-20(7)38)31(10)24(44-18(5)36)11-22(42-16(3)34)21(13-41-15(2)33)26(31)28(32)39/h21-24,26-29,39-40H,11-13H2,1-10H3/t21-,22+,23+,24+,26+,27-,28+,29+,31-,32+/m1/s1
InChI Key BOCXJYKMMWBBSP-YKVHYYHUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H46O14
Molecular Weight 654.70 g/mol
Exact Mass 654.28875614 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.70
H-Bond Acceptor 14
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,4,5,6,8-pentaacetyloxy-10-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9700 97.00%
Caco-2 - 0.7852 78.52%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8547 85.47%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8804 88.04%
OATP1B3 inhibitior + 0.9140 91.40%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8843 88.43%
BSEP inhibitior + 0.9128 91.28%
P-glycoprotein inhibitior + 0.8005 80.05%
P-glycoprotein substrate + 0.5399 53.99%
CYP3A4 substrate + 0.6781 67.81%
CYP2C9 substrate - 0.8108 81.08%
CYP2D6 substrate - 0.8629 86.29%
CYP3A4 inhibition - 0.8950 89.50%
CYP2C9 inhibition - 0.6910 69.10%
CYP2C19 inhibition - 0.8653 86.53%
CYP2D6 inhibition - 0.9276 92.76%
CYP1A2 inhibition - 0.8201 82.01%
CYP2C8 inhibition + 0.6256 62.56%
CYP inhibitory promiscuity - 0.8341 83.41%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6552 65.52%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.8776 87.76%
Skin irritation - 0.6051 60.51%
Skin corrosion - 0.9450 94.50%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5393 53.93%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.5178 51.78%
skin sensitisation - 0.8000 80.00%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.5917 59.17%
Acute Oral Toxicity (c) III 0.5464 54.64%
Estrogen receptor binding + 0.7922 79.22%
Androgen receptor binding + 0.7113 71.13%
Thyroid receptor binding + 0.5133 51.33%
Glucocorticoid receptor binding + 0.7290 72.90%
Aromatase binding + 0.7096 70.96%
PPAR gamma + 0.7073 70.73%
Honey bee toxicity - 0.6308 63.08%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9877 98.77%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.90% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.64% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.46% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.89% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.95% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.99% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 87.47% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.83% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 86.27% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.01% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.67% 97.21%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.85% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.46% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.43% 96.90%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.91% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.61% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.60% 94.62%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.32% 90.93%

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 mairei

Cross-Links

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PubChem 11125173
LOTUS LTS0004939
wikiData Q104939170