(2',10',13'-Triacetyloxy-9'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl) 3-phenylprop-2-enoate

Details

Top
Internal ID a58b3859-710d-4097-b716-7c6bd7614121
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name (2',10',13'-triacetyloxy-9'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl) 3-phenylprop-2-enoate
SMILES (Canonical) CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO4)OC(=O)C=CC5=CC=CC=C5)C)O)OC(=O)C
SMILES (Isomeric) CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO4)OC(=O)C=CC5=CC=CC=C5)C)O)OC(=O)C
InChI InChI=1S/C35H44O10/c1-19-25(42-20(2)36)17-24-29(43-21(3)37)31-34(7,32(40)30(44-22(4)38)28(19)33(24,5)6)16-15-26(35(31)18-41-35)45-27(39)14-13-23-11-9-8-10-12-23/h8-14,24-26,29-32,40H,15-18H2,1-7H3
InChI Key NAZLSPYUXIUGSY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H44O10
Molecular Weight 624.70 g/mol
Exact Mass 624.29344760 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.33
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2',10',13'-Triacetyloxy-9'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl) 3-phenylprop-2-enoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9860 98.60%
Caco-2 - 0.8010 80.10%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8579 85.79%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.8188 81.88%
OATP1B3 inhibitior - 0.2444 24.44%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5141 51.41%
BSEP inhibitior + 0.9892 98.92%
P-glycoprotein inhibitior + 0.8598 85.98%
P-glycoprotein substrate + 0.5171 51.71%
CYP3A4 substrate + 0.7124 71.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8699 86.99%
CYP3A4 inhibition - 0.6688 66.88%
CYP2C9 inhibition - 0.5215 52.15%
CYP2C19 inhibition - 0.6846 68.46%
CYP2D6 inhibition - 0.9181 91.81%
CYP1A2 inhibition + 0.5693 56.93%
CYP2C8 inhibition + 0.8216 82.16%
CYP inhibitory promiscuity - 0.8870 88.70%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6019 60.19%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9242 92.42%
Skin irritation - 0.6227 62.27%
Skin corrosion - 0.9495 94.95%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3641 36.41%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.5085 50.85%
skin sensitisation - 0.8197 81.97%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.7925 79.25%
Acute Oral Toxicity (c) III 0.5637 56.37%
Estrogen receptor binding + 0.8019 80.19%
Androgen receptor binding + 0.7105 71.05%
Thyroid receptor binding + 0.6069 60.69%
Glucocorticoid receptor binding + 0.8041 80.41%
Aromatase binding + 0.6938 69.38%
PPAR gamma + 0.7988 79.88%
Honey bee toxicity - 0.6949 69.49%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

Top

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
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 97.47% 94.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.30% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.98% 86.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 95.86% 94.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.25% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.15% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.22% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.22% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.06% 89.00%
CHEMBL5028 O14672 ADAM10 90.89% 97.50%
CHEMBL221 P23219 Cyclooxygenase-1 90.79% 90.17%
CHEMBL2581 P07339 Cathepsin D 87.81% 98.95%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.99% 94.23%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.20% 81.11%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 85.18% 89.44%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.68% 96.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.65% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.21% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.19% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.03% 92.62%

Plants that contains it

Top
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.
Prumnopitys andina

Cross-Links

Top
PubChem 78385486
LOTUS LTS0254977
wikiData Q105176663