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[(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-4,5,6,8-tetraacetyloxy-2,10-dihydroxy-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 9d30d4ae-500a-4fed-b76a-9f74e1724828
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-4,5,6,8-tetraacetyloxy-2,10-dihydroxy-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)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]1O)C(C)(C)O)O)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C30H44O13/c1-13-20(36)11-30(28(7,8)38)23(13)25(42-17(5)34)27(43-18(6)35)29(9)22(41-16(4)33)10-21(40-15(3)32)19(12-39-14(2)31)24(29)26(30)37/h19-22,24-27,36-38H,10-12H2,1-9H3/t19-,20+,21+,22+,24+,25-,26+,27+,29-,30+/m1/s1
InChI Key PEKHIMFDZJOIMW-CSVVPJOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H44O13
Molecular Weight 612.70 g/mol
Exact Mass 612.27819145 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 1.13
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 7

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)-4,5,6,8-tetraacetyloxy-2,10-dihydroxy-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 - 0.7738 77.38%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8170 81.70%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.8942 89.42%
OATP1B3 inhibitior + 0.9385 93.85%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8843 88.43%
BSEP inhibitior + 0.8447 84.47%
P-glycoprotein inhibitior + 0.7369 73.69%
P-glycoprotein substrate + 0.5298 52.98%
CYP3A4 substrate + 0.6756 67.56%
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 + 0.5447 54.47%
CYP inhibitory promiscuity - 0.8842 88.42%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6684 66.84%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.8740 87.40%
Skin irritation - 0.5722 57.22%
Skin corrosion - 0.9418 94.18%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5428 54.28%
Micronuclear - 0.6600 66.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.7986 79.86%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.4885 48.85%
Acute Oral Toxicity (c) III 0.5529 55.29%
Estrogen receptor binding + 0.7838 78.38%
Androgen receptor binding + 0.6932 69.32%
Thyroid receptor binding - 0.4941 49.41%
Glucocorticoid receptor binding + 0.7197 71.97%
Aromatase binding + 0.7310 73.10%
PPAR gamma + 0.6797 67.97%
Honey bee toxicity - 0.6665 66.65%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
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 98.70% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.05% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.68% 85.14%
CHEMBL2581 P07339 Cathepsin D 91.71% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.67% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.28% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.59% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.53% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 88.00% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.56% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 86.14% 97.79%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.26% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.31% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.41% 94.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.24% 97.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.11% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.30% 93.00%
CHEMBL5028 O14672 ADAM10 81.08% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.70% 96.90%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.48% 90.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.41% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.06% 95.56%

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 5321673
NPASS NPC65168