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Stachyin 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 279e413b-4189-4104-81af-2da5b1388e2e
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name (3S,4aR,7S,8S,8aR)-7'-[(3S,4aR,7S,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-8'-yl]-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one
SMILES (Canonical) CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)C6C7=C8C(=C(C=C7CO6)O)CC9(O8)C(CCC1C9(CCC(C1(C)C)O)C)C)O)C)O)(C)C
SMILES (Isomeric) C[C@H]1CC[C@H]2[C@]([C@]13CC4=C(C=C5C(=C4O3)CN(C5=O)C6C7=C8C(=C(C=C7CO6)O)C[C@]9(O8)[C@H](CC[C@H]1[C@]9(CC[C@@H](C1(C)C)O)C)C)O)(CC[C@@H](C2(C)C)O)C
InChI InChI=1S/C46H61NO8/c1-23-9-11-32-41(3,4)34(50)13-15-43(32,7)45(23)19-27-31(49)18-26-29(37(27)54-45)21-47(39(26)52)40-36-25(22-53-40)17-30(48)28-20-46(55-38(28)36)24(2)10-12-33-42(5,6)35(51)14-16-44(33,46)8/h17-18,23-24,32-35,40,48-51H,9-16,19-22H2,1-8H3/t23-,24-,32+,33+,34-,35-,40?,43+,44+,45-,46-/m0/s1
InChI Key RODRJIUSPKYRGQ-YYVXPHEGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C46H61NO8
Molecular Weight 756.00 g/mol
Exact Mass 755.43971790 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 7.90
Atomic LogP (AlogP) 8.10
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Stachyin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9753 97.53%
Caco-2 - 0.8396 83.96%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5978 59.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8480 84.80%
OATP1B3 inhibitior + 0.9310 93.10%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9037 90.37%
BSEP inhibitior + 0.9887 98.87%
P-glycoprotein inhibitior + 0.7751 77.51%
P-glycoprotein substrate + 0.5466 54.66%
CYP3A4 substrate + 0.7053 70.53%
CYP2C9 substrate - 0.7948 79.48%
CYP2D6 substrate - 0.7950 79.50%
CYP3A4 inhibition - 0.5436 54.36%
CYP2C9 inhibition - 0.7702 77.02%
CYP2C19 inhibition - 0.6719 67.19%
CYP2D6 inhibition - 0.8363 83.63%
CYP1A2 inhibition - 0.9112 91.12%
CYP2C8 inhibition + 0.5895 58.95%
CYP inhibitory promiscuity - 0.8197 81.97%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5511 55.11%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9069 90.69%
Skin irritation - 0.8156 81.56%
Skin corrosion - 0.9379 93.79%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7303 73.03%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8736 87.36%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7117 71.17%
Acute Oral Toxicity (c) III 0.6248 62.48%
Estrogen receptor binding + 0.8051 80.51%
Androgen receptor binding + 0.7698 76.98%
Thyroid receptor binding + 0.5509 55.09%
Glucocorticoid receptor binding + 0.7375 73.75%
Aromatase binding + 0.6673 66.73%
PPAR gamma + 0.7342 73.42%
Honey bee toxicity - 0.7138 71.38%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9837 98.37%

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
CHEMBL5697 Q9GZT9 Egl nine homolog 1 98.75% 93.40%
CHEMBL2581 P07339 Cathepsin D 96.52% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.43% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.69% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 95.53% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.40% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.32% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.14% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.53% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.47% 96.38%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.86% 85.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.43% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.94% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.89% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.10% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.59% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.23% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.74% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.40% 96.77%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.84% 90.24%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.75% 82.69%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.86% 91.03%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.23% 93.04%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.55% 93.03%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.24% 95.53%

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 139583887
LOTUS LTS0087939
wikiData Q75068842