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[5,6,8-Triacetyloxy-2,4,10-trihydroxy-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 ff6c3830-5fec-4117-b14d-a46ef24c9172
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [5,6,8-triacetyloxy-2,4,10-trihydroxy-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(CC1O)C(C)(C)O)O)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O
SMILES (Isomeric) CC1=C2C(C(C3(C(CC(C(C3C(C2(CC1O)C(C)(C)O)O)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O
InChI InChI=1S/C28H42O12/c1-12-18(33)10-28(26(6,7)36)21(12)23(34)25(40-16(5)32)27(8)20(39-15(4)31)9-19(38-14(3)30)17(11-37-13(2)29)22(27)24(28)35/h17-20,22-25,33-36H,9-11H2,1-8H3
InChI Key TXBJKSOTSLHNLL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42O12
Molecular Weight 570.60 g/mol
Exact Mass 570.26762677 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP -0.30
Atomic LogP (AlogP) 0.56
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5,6,8-Triacetyloxy-2,4,10-trihydroxy-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 + 0.9752 97.52%
Caco-2 - 0.7367 73.67%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8170 81.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8945 89.45%
OATP1B3 inhibitior + 0.9385 93.85%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8843 88.43%
BSEP inhibitior + 0.7179 71.79%
P-glycoprotein inhibitior + 0.6251 62.51%
P-glycoprotein substrate - 0.5138 51.38%
CYP3A4 substrate + 0.6611 66.11%
CYP2C9 substrate - 0.8108 81.08%
CYP2D6 substrate - 0.8629 86.29%
CYP3A4 inhibition - 0.8852 88.52%
CYP2C9 inhibition - 0.7018 70.18%
CYP2C19 inhibition - 0.8749 87.49%
CYP2D6 inhibition - 0.9285 92.85%
CYP1A2 inhibition - 0.8670 86.70%
CYP2C8 inhibition + 0.4865 48.65%
CYP inhibitory promiscuity - 0.8842 88.42%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6684 66.84%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.8882 88.82%
Skin irritation - 0.5722 57.22%
Skin corrosion - 0.9418 94.18%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4743 47.43%
Micronuclear - 0.6600 66.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.7986 79.86%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.5176 51.76%
Acute Oral Toxicity (c) III 0.5529 55.29%
Estrogen receptor binding + 0.7544 75.44%
Androgen receptor binding + 0.6704 67.04%
Thyroid receptor binding - 0.5094 50.94%
Glucocorticoid receptor binding + 0.7017 70.17%
Aromatase binding + 0.7524 75.24%
PPAR gamma + 0.6622 66.22%
Honey bee toxicity - 0.6982 69.82%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9815 98.15%

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 98.51% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.98% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.45% 85.14%
CHEMBL2581 P07339 Cathepsin D 91.98% 98.95%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 90.00% 90.93%
CHEMBL2996 Q05655 Protein kinase C delta 88.54% 97.79%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.52% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.07% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.59% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 87.56% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.75% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.98% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.42% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.65% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.31% 94.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.29% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.74% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.96% 96.90%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.94% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.50% 99.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.40% 97.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.20% 95.56%

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.
Taxus mairei
Taxus wallichiana

Cross-Links

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PubChem 85298321
LOTUS LTS0122081
wikiData Q105266354