PlantaeDB Logo
Login Sign-up

[(1R,2R,3R,5S,8R,9R,10R)-9-acetyloxy-2,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate

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 b0ed98d1-0393-472c-8c51-627a7991caf5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(1R,2R,3R,5S,8R,9R,10R)-9-acetyloxy-2,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate
SMILES (Canonical) CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)CC1=O)O)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C)O
SMILES (Isomeric) CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)O)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C)OC(=O)C)O
InChI InChI=1S/C33H45NO7/c1-18-24(36)16-22-29(38)28-19(2)25(41-26(37)17-23(34(7)8)21-12-10-9-11-13-21)14-15-33(28,6)31(40-20(3)35)30(39)27(18)32(22,4)5/h9-13,22-23,25,28-31,38-39H,2,14-17H2,1,3-8H3/t22-,23+,25-,28-,29+,30+,31-,33+/m0/s1
InChI Key AKGNQELVIPFFIJ-VMJFMMKLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C33H45NO7
Molecular Weight 567.70 g/mol
Exact Mass 567.31960277 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 4.16
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1R,2R,3R,5S,8R,9R,10R)-9-acetyloxy-2,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9723 97.23%
Caco-2 - 0.8125 81.25%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7506 75.06%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8147 81.47%
OATP1B3 inhibitior + 0.8634 86.34%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7954 79.54%
P-glycoprotein inhibitior + 0.8012 80.12%
P-glycoprotein substrate + 0.5181 51.81%
CYP3A4 substrate + 0.7123 71.23%
CYP2C9 substrate - 0.7896 78.96%
CYP2D6 substrate - 0.8075 80.75%
CYP3A4 inhibition + 0.5161 51.61%
CYP2C9 inhibition - 0.6296 62.96%
CYP2C19 inhibition - 0.7252 72.52%
CYP2D6 inhibition - 0.8491 84.91%
CYP1A2 inhibition - 0.7168 71.68%
CYP2C8 inhibition + 0.5424 54.24%
CYP inhibitory promiscuity - 0.8139 81.39%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5681 56.81%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9277 92.77%
Skin irritation - 0.7289 72.89%
Skin corrosion - 0.9220 92.20%
Ames mutagenesis - 0.6428 64.28%
Human Ether-a-go-go-Related Gene inhibition - 0.4090 40.90%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.5840 58.40%
skin sensitisation - 0.8244 82.44%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8323 83.23%
Acute Oral Toxicity (c) III 0.6007 60.07%
Estrogen receptor binding + 0.7482 74.82%
Androgen receptor binding + 0.6685 66.85%
Thyroid receptor binding + 0.5631 56.31%
Glucocorticoid receptor binding + 0.7841 78.41%
Aromatase binding + 0.6608 66.08%
PPAR gamma + 0.7331 73.31%
Honey bee toxicity - 0.6067 60.67%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9920 99.20%

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
CHEMBL221 P23219 Cyclooxygenase-1 99.34% 90.17%
CHEMBL2581 P07339 Cathepsin D 97.30% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.26% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.61% 94.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.73% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.96% 95.56%
CHEMBL204 P00734 Thrombin 88.45% 96.01%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.24% 93.00%
CHEMBL5028 O14672 ADAM10 88.18% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.83% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.87% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 84.97% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.49% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.48% 93.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.89% 96.47%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.52% 95.50%
CHEMBL237 P41145 Kappa opioid receptor 82.33% 98.10%
CHEMBL4040 P28482 MAP kinase ERK2 81.90% 83.82%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.73% 94.08%

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.
There are no matching plants.

Cross-Links

Top
PubChem 21575023
NPASS NPC237014