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Stemphone 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

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Internal ID 1057f278-3d05-4efc-8147-fcba51530123
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name [(E)-2-[1,12-dihydroxy-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)(C(CC(O4)C(C)(C)O)O)C)C)OC(=O)C
SMILES (Isomeric) C/C=C(\C)/C(C(C)C1=CC(=O)C2=C(C1=O)OC3(CCC4C(C3C2O)(C(CC(O4)C(C)(C)O)O)C)C)OC(=O)C
InChI InChI=1S/C30H42O9/c1-9-14(2)25(37-16(4)31)15(3)17-12-18(32)22-24(35)27-29(7,39-26(22)23(17)34)11-10-20-30(27,8)19(33)13-21(38-20)28(5,6)36/h9,12,15,19-21,24-25,27,33,35-36H,10-11,13H2,1-8H3/b14-9+
InChI Key MBCHZCLBZPUYCK-NTEUORMPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O9
Molecular Weight 546.60 g/mol
Exact Mass 546.28288291 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.71
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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SCHEMBL13142499

2D Structure

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2D Structure of Stemphone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9682 96.82%
Caco-2 - 0.7735 77.35%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8083 80.83%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.8626 86.26%
OATP1B3 inhibitior - 0.2389 23.89%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5321 53.21%
BSEP inhibitior + 0.9291 92.91%
P-glycoprotein inhibitior + 0.6869 68.69%
P-glycoprotein substrate + 0.5899 58.99%
CYP3A4 substrate + 0.7027 70.27%
CYP2C9 substrate - 0.8027 80.27%
CYP2D6 substrate - 0.9006 90.06%
CYP3A4 inhibition - 0.7834 78.34%
CYP2C9 inhibition - 0.8834 88.34%
CYP2C19 inhibition - 0.9271 92.71%
CYP2D6 inhibition - 0.9381 93.81%
CYP1A2 inhibition - 0.8470 84.70%
CYP2C8 inhibition + 0.5664 56.64%
CYP inhibitory promiscuity - 0.9574 95.74%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5407 54.07%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9283 92.83%
Skin irritation + 0.5270 52.70%
Skin corrosion - 0.9084 90.84%
Ames mutagenesis - 0.6137 61.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4180 41.80%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.6085 60.85%
skin sensitisation - 0.7822 78.22%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.4831 48.31%
Acute Oral Toxicity (c) III 0.4316 43.16%
Estrogen receptor binding + 0.7128 71.28%
Androgen receptor binding + 0.7097 70.97%
Thyroid receptor binding - 0.5315 53.15%
Glucocorticoid receptor binding + 0.6903 69.03%
Aromatase binding + 0.6490 64.90%
PPAR gamma + 0.7020 70.20%
Honey bee toxicity - 0.7434 74.34%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9634 96.34%

Targets

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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 99.00% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.99% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.72% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.91% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.35% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 92.14% 83.82%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.29% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.48% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.92% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.51% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.99% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.90% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.48% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.29% 97.21%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.12% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.60% 95.89%
CHEMBL1871 P10275 Androgen Receptor 85.30% 96.43%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.15% 93.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.12% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.99% 86.33%
CHEMBL5028 O14672 ADAM10 83.87% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.50% 91.19%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 83.38% 85.94%
CHEMBL3401 O75469 Pregnane X receptor 83.03% 94.73%
CHEMBL284 P27487 Dipeptidyl peptidase IV 82.77% 95.69%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.02% 96.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.78% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.37% 96.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.06% 90.93%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.00% 94.66%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.43% 97.28%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.00% 96.00%

Plants that contains it

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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

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PubChem 11519597
LOTUS LTS0069639
wikiData Q75058412