PlantaeDB Logo
Login Sign-up

[(1'S,2'S,3'R,4S,5'S,7'S,8'S,9'R,12'S)-2',7',9',12'-tetrahydroxy-2,2,8',11',14',14'-hexamethyl-16'-oxospiro[1,3-dioxolane-4,4'-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-ene]-5'-yl] benzoate

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 f783e36f-0f67-4a77-b326-0b7d412aea46
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
IUPAC Name [(1'S,2'S,3'R,4S,5'S,7'S,8'S,9'R,12'S)-2',7',9',12'-tetrahydroxy-2,2,8',11',14',14'-hexamethyl-16'-oxospiro[1,3-dioxolane-4,4'-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-ene]-5'-yl] benzoate
SMILES (Canonical) CC1=C2C3(CC1O)C(C4C(C2(C(=O)OC3(C)C)O)(C(CC(C45COC(O5)(C)C)OC(=O)C6=CC=CC=C6)O)C)O
SMILES (Isomeric) CC1=C2[C@@]3(C[C@@H]1O)[C@H]([C@H]4[C@]([C@]2(C(=O)OC3(C)C)O)([C@H](C[C@@H]([C@@]45COC(O5)(C)C)OC(=O)C6=CC=CC=C6)O)C)O
InChI InChI=1S/C30H38O10/c1-15-17(31)13-28-20(15)30(36,24(35)39-25(28,2)3)27(6)18(32)12-19(38-23(34)16-10-8-7-9-11-16)29(21(27)22(28)33)14-37-26(4,5)40-29/h7-11,17-19,21-22,31-33,36H,12-14H2,1-6H3/t17-,18-,19-,21-,22-,27+,28-,29-,30-/m0/s1
InChI Key OODNYTKGPPSQNV-RXINSXJFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H38O10
Molecular Weight 558.60 g/mol
Exact Mass 558.24649740 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 1.63
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1'S,2'S,3'R,4S,5'S,7'S,8'S,9'R,12'S)-2',7',9',12'-tetrahydroxy-2,2,8',11',14',14'-hexamethyl-16'-oxospiro[1,3-dioxolane-4,4'-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-ene]-5'-yl] benzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9637 96.37%
Caco-2 - 0.7763 77.63%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7951 79.51%
OATP2B1 inhibitior - 0.8612 86.12%
OATP1B1 inhibitior + 0.8743 87.43%
OATP1B3 inhibitior + 0.9360 93.60%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7843 78.43%
P-glycoprotein inhibitior + 0.6683 66.83%
P-glycoprotein substrate + 0.6195 61.95%
CYP3A4 substrate + 0.6948 69.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8516 85.16%
CYP3A4 inhibition - 0.6702 67.02%
CYP2C9 inhibition - 0.8066 80.66%
CYP2C19 inhibition - 0.8964 89.64%
CYP2D6 inhibition - 0.8941 89.41%
CYP1A2 inhibition - 0.8219 82.19%
CYP2C8 inhibition + 0.7607 76.07%
CYP inhibitory promiscuity - 0.7915 79.15%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4465 44.65%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.8993 89.93%
Skin irritation - 0.6246 62.46%
Skin corrosion - 0.9297 92.97%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6854 68.54%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.5874 58.74%
skin sensitisation - 0.8178 81.78%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6466 64.66%
Acute Oral Toxicity (c) III 0.4610 46.10%
Estrogen receptor binding + 0.8202 82.02%
Androgen receptor binding + 0.7422 74.22%
Thyroid receptor binding + 0.6467 64.67%
Glucocorticoid receptor binding + 0.6657 66.57%
Aromatase binding + 0.7510 75.10%
PPAR gamma + 0.6711 67.11%
Honey bee toxicity - 0.8178 81.78%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9841 98.41%

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
CHEMBL1951 P21397 Monoamine oxidase A 96.48% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.33% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.50% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.53% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.60% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.46% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.16% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.17% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 87.71% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.61% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.71% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.94% 95.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.60% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.95% 97.09%
CHEMBL5028 O14672 ADAM10 83.60% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.34% 94.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.34% 96.09%
CHEMBL2535 P11166 Glucose transporter 82.30% 98.75%
CHEMBL2996 Q05655 Protein kinase C delta 82.12% 97.79%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.64% 83.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 81.57% 96.25%
CHEMBL340 P08684 Cytochrome P450 3A4 81.55% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.57% 97.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.05% 95.89%

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 wallichiana

Cross-Links

Top
PubChem 163186744
LOTUS LTS0194827
wikiData Q105195307