PlantaeDB Logo
Login Sign-up

Blepharocalyxin 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

Top
Internal ID 64e0f79e-01d6-4560-996f-5243b507df5b
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name (2S,3S,4S,6S)-3-[(E,3S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol
SMILES (Canonical) C1C(OC(C(C1O)C(CC(CCC2=CC=C(C=C2)O)O)C=CC3=CC=C(C=C3)O)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O
SMILES (Isomeric) C1[C@@H](O[C@@H]([C@H]([C@H]1O)[C@@H](C[C@H](CCC2=CC=C(C=C2)O)O)/C=C/C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O
InChI InChI=1S/C38H42O7/c39-30-13-2-25(3-14-30)1-10-29(23-34(43)19-8-26-4-15-31(40)16-5-26)37-36(44)24-35(22-9-27-6-17-32(41)18-7-27)45-38(37)28-11-20-33(42)21-12-28/h1-7,10-18,20-21,29,34-44H,8-9,19,22-24H2/b10-1+/t29-,34+,35+,36+,37+,38-/m1/s1
InChI Key OCGXHNIZNJTINO-XKXZSYDMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C38H42O7
Molecular Weight 610.70 g/mol
Exact Mass 610.29305367 g/mol
Topological Polar Surface Area (TPSA) 131.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.66
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 12

Synonyms

Top
CHEMBL448211
(2S,3S,4S,6S)-3-[(E,3S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol

2D Structure

Top
2D Structure of Blepharocalyxin C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9292 92.92%
Caco-2 - 0.8796 87.96%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8328 83.28%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8445 84.45%
OATP1B3 inhibitior + 0.9450 94.50%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7681 76.81%
P-glycoprotein inhibitior + 0.7589 75.89%
P-glycoprotein substrate + 0.5802 58.02%
CYP3A4 substrate + 0.6119 61.19%
CYP2C9 substrate - 0.5976 59.76%
CYP2D6 substrate - 0.6685 66.85%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.8098 80.98%
CYP2C19 inhibition - 0.5562 55.62%
CYP2D6 inhibition - 0.8978 89.78%
CYP1A2 inhibition - 0.8153 81.53%
CYP2C8 inhibition + 0.7519 75.19%
CYP inhibitory promiscuity + 0.5087 50.87%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8928 89.28%
Carcinogenicity (trinary) Non-required 0.5684 56.84%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9188 91.88%
Skin irritation - 0.7319 73.19%
Skin corrosion - 0.9470 94.70%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8847 88.47%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8207 82.07%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.8573 85.73%
Acute Oral Toxicity (c) III 0.5764 57.64%
Estrogen receptor binding + 0.7474 74.74%
Androgen receptor binding + 0.7359 73.59%
Thyroid receptor binding + 0.5327 53.27%
Glucocorticoid receptor binding - 0.5394 53.94%
Aromatase binding - 0.5680 56.80%
PPAR gamma + 0.6454 64.54%
Honey bee toxicity - 0.6844 68.44%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9472 94.72%

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 99.21% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.87% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.50% 97.09%
CHEMBL206 P03372 Estrogen receptor alpha 96.88% 97.64%
CHEMBL242 Q92731 Estrogen receptor beta 94.69% 98.35%
CHEMBL233 P35372 Mu opioid receptor 94.15% 97.93%
CHEMBL2581 P07339 Cathepsin D 94.03% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.57% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 90.57% 95.93%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 90.30% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.02% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.85% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.70% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.46% 94.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.12% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 86.98% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.33% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.13% 95.89%
CHEMBL236 P41143 Delta opioid receptor 85.32% 99.35%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.07% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.78% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.71% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.56% 90.71%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.94% 91.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.42% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.09% 89.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.86% 85.00%
CHEMBL301 P24941 Cyclin-dependent kinase 2 80.64% 91.23%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.44% 92.88%

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.
Alpinia roxburghii

Cross-Links

Top
PubChem 11801874
NPASS NPC174977
ChEMBL CHEMBL448211
LOTUS LTS0239007
wikiData Q105189361