PlantaeDB Logo
Login Sign-up

Stemphone

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 6e0f6838-66db-4f06-afa0-97321b645e49
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name [(E,2S,3S)-2-[(3R,4aR,6aR,12S,12aS,12bR)-12-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhex-4-en-3-yl] acetate
SMILES (Canonical) CC=C(C)C(C(C)C1=CC(=O)C2=C(C1=O)OC3(CCC4C(C3C2O)(CCC(O4)C(C)(C)O)C)C)OC(=O)C
SMILES (Isomeric) C/C=C(\C)/[C@H]([C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]2O)(CC[C@@H](O4)C(C)(C)O)C)C)OC(=O)C
InChI InChI=1S/C30H42O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h9,14,16,20-21,24-25,27,34-35H,10-13H2,1-8H3/b15-9+/t16-,20+,21+,24+,25+,27+,29-,30+/m0/s1
InChI Key CGFWCZMBHASRBJ-CCZFOCGKSA-N
Popularity 9 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H42O8
Molecular Weight 530.60 g/mol
Exact Mass 530.28796829 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.74
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

Top
54854-92-1
[(E,2S,3S)-2-[(3R,4aR,6aR,12S,12aS,12bR)-12-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhex-4-en-3-yl] acetate
Cochlioquinone A, 21,22-didehydro-, (21E)-
CHEMBL2288178
BDBM50529932

2D Structure

Top
2D Structure of Stemphone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9620 96.20%
Caco-2 - 0.7226 72.26%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8582 85.82%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.8694 86.94%
OATP1B3 inhibitior - 0.4420 44.20%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior + 0.5679 56.79%
BSEP inhibitior + 0.9427 94.27%
P-glycoprotein inhibitior + 0.7540 75.40%
P-glycoprotein substrate + 0.5073 50.73%
CYP3A4 substrate + 0.7010 70.10%
CYP2C9 substrate - 0.8027 80.27%
CYP2D6 substrate - 0.9006 90.06%
CYP3A4 inhibition - 0.8185 81.85%
CYP2C9 inhibition - 0.8843 88.43%
CYP2C19 inhibition - 0.9253 92.53%
CYP2D6 inhibition - 0.9480 94.80%
CYP1A2 inhibition - 0.7415 74.15%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9443 94.43%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5732 57.32%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9295 92.95%
Skin irritation + 0.5108 51.08%
Skin corrosion - 0.9274 92.74%
Ames mutagenesis - 0.5508 55.08%
Human Ether-a-go-go-Related Gene inhibition + 0.6718 67.18%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5342 53.42%
skin sensitisation - 0.7873 78.73%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6037 60.37%
Acute Oral Toxicity (c) IV 0.5032 50.32%
Estrogen receptor binding + 0.7467 74.67%
Androgen receptor binding + 0.6997 69.97%
Thyroid receptor binding - 0.5262 52.62%
Glucocorticoid receptor binding + 0.7695 76.95%
Aromatase binding + 0.6751 67.51%
PPAR gamma + 0.7452 74.52%
Honey bee toxicity - 0.7857 78.57%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9897 98.97%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.10% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.66% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.63% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.01% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.45% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.00% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.33% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.88% 97.25%
CHEMBL284 P27487 Dipeptidyl peptidase IV 88.84% 95.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.99% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.30% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 87.23% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.89% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.33% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.71% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 83.97% 89.63%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.56% 93.56%
CHEMBL1871 P10275 Androgen Receptor 83.33% 96.43%
CHEMBL5028 O14672 ADAM10 83.02% 97.50%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.50% 85.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.31% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.18% 97.28%
CHEMBL340 P08684 Cytochrome P450 3A4 80.96% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.69% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.10% 97.09%

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 6441692
LOTUS LTS0227841
wikiData Q77370971