PlantaeDB Logo
Login Sign-up

Taxine B

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

Top
Internal ID 2bba5d73-95ff-4fd6-9e9e-cc0565792394
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name (10-acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-(dimethylamino)-3-phenylpropanoate
SMILES (Canonical) CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)(CC1=O)O)O)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)O)OC(=O)C
SMILES (Isomeric) CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)(CC1=O)O)O)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)O)OC(=O)C
InChI InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(38)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(39)28(41-20(3)35)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3
InChI Key XMZFIBDTPOUHMW-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C33H45NO8
Molecular Weight 583.70 g/mol
Exact Mass 583.31451739 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 3.28
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

Top
Taxin B [German]
1361-51-9
(10-acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-(dimethylamino)-3-phenylpropanoate
Benzenepropanoic acid, beta-(dimethylamino)-, 5-(acetyloxy)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-4-methylene-8-oxo-9,12a,13,13-tetramethyl-6,11,12-trihydroxy-6,10-methanobenzocyclodecen-3-yl ester
DTXSID40276247
LS-31109
C19989
1361-50-8

2D Structure

Top
2D Structure of Taxine B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9733 97.33%
Caco-2 - 0.8284 82.84%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6913 69.13%
OATP2B1 inhibitior - 0.7174 71.74%
OATP1B1 inhibitior + 0.8480 84.80%
OATP1B3 inhibitior + 0.8932 89.32%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8739 87.39%
P-glycoprotein inhibitior + 0.7858 78.58%
P-glycoprotein substrate + 0.5632 56.32%
CYP3A4 substrate + 0.7249 72.49%
CYP2C9 substrate - 0.8047 80.47%
CYP2D6 substrate - 0.8348 83.48%
CYP3A4 inhibition - 0.5604 56.04%
CYP2C9 inhibition - 0.6738 67.38%
CYP2C19 inhibition - 0.7274 72.74%
CYP2D6 inhibition - 0.8856 88.56%
CYP1A2 inhibition - 0.7562 75.62%
CYP2C8 inhibition - 0.5773 57.73%
CYP inhibitory promiscuity - 0.9411 94.11%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5320 53.20%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9255 92.55%
Skin irritation - 0.7243 72.43%
Skin corrosion - 0.9185 91.85%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6523 65.23%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.5643 56.43%
skin sensitisation - 0.8272 82.72%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6484 64.84%
Acute Oral Toxicity (c) III 0.5573 55.73%
Estrogen receptor binding + 0.7719 77.19%
Androgen receptor binding + 0.7068 70.68%
Thyroid receptor binding + 0.6006 60.06%
Glucocorticoid receptor binding + 0.8103 81.03%
Aromatase binding + 0.7108 71.08%
PPAR gamma + 0.7127 71.27%
Honey bee toxicity - 0.6301 63.01%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9886 98.86%

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 98.58% 94.62%
CHEMBL221 P23219 Cyclooxygenase-1 98.53% 90.17%
CHEMBL2581 P07339 Cathepsin D 97.24% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.70% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.08% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.08% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.26% 94.08%
CHEMBL5028 O14672 ADAM10 89.81% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 88.10% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.56% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.32% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 86.17% 98.10%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.76% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.93% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.59% 94.45%
CHEMBL3524 P56524 Histone deacetylase 4 81.53% 92.97%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.20% 96.67%
CHEMBL4040 P28482 MAP kinase ERK2 80.65% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.52% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.40% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.08% 96.47%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.06% 94.97%

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.
Taxus baccata
Taxus cuspidata

Cross-Links

Top
PubChem 121443
NPASS NPC138781
LOTUS LTS0167738
wikiData Q82006660