PlantaeDB Logo
Login Sign-up

[(1S,2S,3R,7S,9S,12R,13R,15R,17R,18R)-13-(furan-2-yl)-3,9-dihydroxy-4,6,6,12-tetramethyl-15-propan-2-yl-8,14,19,20-tetraoxahexacyclo[13.3.1.13,18.02,7.09,18.012,17]icos-4-en-2-yl] 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

Top
Internal ID 4e1fc912-acbb-4d52-9099-9caecd7b07c4
Taxonomy Organoheterocyclic compounds > Furopyrans
IUPAC Name [(1S,2S,3R,7S,9S,12R,13R,15R,17R,18R)-13-(furan-2-yl)-3,9-dihydroxy-4,6,6,12-tetramethyl-15-propan-2-yl-8,14,19,20-tetraoxahexacyclo[13.3.1.13,18.02,7.09,18.012,17]icos-4-en-2-yl] acetate
SMILES (Canonical) CC1=CC(C2C3(C1(OC45C3OC6(CC4C(CCC5(O2)O)(C(O6)C7=CC=CO7)C)C(C)C)O)OC(=O)C)(C)C
SMILES (Isomeric) CC1=CC([C@H]2[C@]3([C@@]1(O[C@@]45[C@@H]3O[C@]6(C[C@@H]4[C@@](CC[C@@]5(O2)O)([C@@H](O6)C7=CC=CO7)C)C(C)C)O)OC(=O)C)(C)C
InChI InChI=1S/C29H38O9/c1-15(2)25-14-19-24(7,20(35-25)18-9-8-12-33-18)10-11-26(31)27(19)22(36-25)28(34-17(4)30)21(37-26)23(5,6)13-16(3)29(28,32)38-27/h8-9,12-13,15,19-22,31-32H,10-11,14H2,1-7H3/t19-,20+,21+,22+,24-,25-,26+,27-,28+,29-/m1/s1
InChI Key HNHSTMBFHBATJM-WMYUKEFXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H38O9
Molecular Weight 530.60 g/mol
Exact Mass 530.25158279 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.74
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1S,2S,3R,7S,9S,12R,13R,15R,17R,18R)-13-(furan-2-yl)-3,9-dihydroxy-4,6,6,12-tetramethyl-15-propan-2-yl-8,14,19,20-tetraoxahexacyclo[13.3.1.13,18.02,7.09,18.012,17]icos-4-en-2-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9886 98.86%
Caco-2 - 0.7196 71.96%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7906 79.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8481 84.81%
OATP1B3 inhibitior - 0.2246 22.46%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9321 93.21%
BSEP inhibitior + 0.7684 76.84%
P-glycoprotein inhibitior + 0.6354 63.54%
P-glycoprotein substrate - 0.5263 52.63%
CYP3A4 substrate + 0.7109 71.09%
CYP2C9 substrate - 0.8044 80.44%
CYP2D6 substrate - 0.8585 85.85%
CYP3A4 inhibition - 0.5549 55.49%
CYP2C9 inhibition - 0.7506 75.06%
CYP2C19 inhibition - 0.7073 70.73%
CYP2D6 inhibition - 0.8996 89.96%
CYP1A2 inhibition - 0.7812 78.12%
CYP2C8 inhibition + 0.5610 56.10%
CYP inhibitory promiscuity - 0.7755 77.55%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4843 48.43%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9053 90.53%
Skin irritation - 0.6111 61.11%
Skin corrosion - 0.9349 93.49%
Ames mutagenesis - 0.5570 55.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6954 69.54%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6600 66.00%
skin sensitisation - 0.8283 82.83%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.5956 59.56%
Acute Oral Toxicity (c) I 0.6978 69.78%
Estrogen receptor binding + 0.8237 82.37%
Androgen receptor binding + 0.7531 75.31%
Thyroid receptor binding + 0.6363 63.63%
Glucocorticoid receptor binding + 0.7244 72.44%
Aromatase binding + 0.7516 75.16%
PPAR gamma + 0.7159 71.59%
Honey bee toxicity - 0.7451 74.51%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5655 56.55%
Fish aquatic toxicity + 0.9943 99.43%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.52% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.34% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.43% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.17% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.09% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.99% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.02% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.40% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.04% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 83.87% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.76% 94.45%
CHEMBL5028 O14672 ADAM10 83.74% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.98% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.50% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.89% 82.69%
CHEMBL2581 P07339 Cathepsin D 81.50% 98.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.24% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.75% 91.19%

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.
Entandrophragma utile

Cross-Links

Top
PubChem 163022003
LOTUS LTS0184353
wikiData Q105030878