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Sulpinine C

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 f61a924f-0b2c-451e-bb94-a9968c65540b
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,2R,5S,7R,8S,9R,11S,12S,15S)-8,12-dihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azahexacyclo[13.10.0.02,12.05,11.09,11.018,23]pentacosa-18(23),19,21-triene-17,25-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H41NO6/c1-8-28(4,5)18-9-10-20-21(15-18)33-27(36)30(7)19(16-22(20)34)11-14-31(37)29(30,6)13-12-23-32(31)26(39-32)24(35)25(38-23)17(2)3/h8-10,15,19,23-26,35,37H,1-2,11-14,16H2,3-7H3,(H,33,36)/t19-,23-,24-,25+,26+,29+,30+,31-,32-/m0/s1
InChI Key VOYIMRFVBGSBTG-SBRCDQMXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H41NO6
Molecular Weight 535.70 g/mol
Exact Mass 535.29338803 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.46
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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(1S,2R,5S,7R,8S,9R,11S,12S,15S)-8,12-dihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azahexacyclo[13.10.0.02,12.05,11.09,11.018,23]pentacosa-18(23),19,21-triene-17,25-dione
(1S,2R,5S,7R,8S,9R,11S,12S,15S)-8,12-dihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azahexacyclo(13.10.0.02,12.05,11.09,11.018,23)pentacosa-18(23),19,21-triene-17,25-dione
RefChem:186757
139975-53-4
SCHEMBL9015539
CHEBI:204666

2D Structure

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2D Structure of Sulpinine C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9700 97.00%
Caco-2 - 0.7885 78.85%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5864 58.64%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.8570 85.70%
OATP1B3 inhibitior + 0.9241 92.41%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7393 73.93%
BSEP inhibitior + 0.9665 96.65%
P-glycoprotein inhibitior + 0.6535 65.35%
P-glycoprotein substrate + 0.7216 72.16%
CYP3A4 substrate + 0.7083 70.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8698 86.98%
CYP3A4 inhibition - 0.7082 70.82%
CYP2C9 inhibition - 0.7346 73.46%
CYP2C19 inhibition - 0.6844 68.44%
CYP2D6 inhibition - 0.9155 91.55%
CYP1A2 inhibition - 0.6332 63.32%
CYP2C8 inhibition + 0.7073 70.73%
CYP inhibitory promiscuity - 0.8786 87.86%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5571 55.71%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9418 94.18%
Skin irritation - 0.7353 73.53%
Skin corrosion - 0.9212 92.12%
Ames mutagenesis - 0.5524 55.24%
Human Ether-a-go-go-Related Gene inhibition - 0.4045 40.45%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8143 81.43%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5351 53.51%
Acute Oral Toxicity (c) III 0.5244 52.44%
Estrogen receptor binding + 0.8109 81.09%
Androgen receptor binding + 0.7497 74.97%
Thyroid receptor binding + 0.6190 61.90%
Glucocorticoid receptor binding + 0.7274 72.74%
Aromatase binding + 0.7626 76.26%
PPAR gamma + 0.6801 68.01%
Honey bee toxicity - 0.7541 75.41%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9856 98.56%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.55% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.92% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.84% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.17% 91.11%
CHEMBL1902 P62942 FK506-binding protein 1A 96.03% 97.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.73% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.64% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.52% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.37% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.89% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.64% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.42% 92.94%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.33% 85.31%
CHEMBL1937 Q92769 Histone deacetylase 2 90.30% 94.75%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.99% 89.34%
CHEMBL255 P29275 Adenosine A2b receptor 89.50% 98.59%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 89.15% 93.04%
CHEMBL226 P30542 Adenosine A1 receptor 88.07% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.06% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.33% 90.71%
CHEMBL4530 P00488 Coagulation factor XIII 82.96% 96.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 82.66% 95.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.01% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.86% 97.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.66% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.84% 90.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.72% 93.40%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.61% 91.24%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.26% 91.03%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.21% 97.31%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.18% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.03% 91.07%

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 15160830
LOTUS LTS0261858
wikiData Q77387374