Sphaerophorin

Details

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Internal ID 1299e3a7-b83b-4b95-bcc7-10baabc65218
Taxonomy Phenylpropanoids and polyketides > Depsides and depsidones
IUPAC Name 2-heptyl-6-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxybenzoic acid
SMILES (Canonical) CCCCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C=C(C=C2C)OC)O)O)C(=O)O
SMILES (Isomeric) CCCCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C=C(C=C2C)OC)O)O)C(=O)O
InChI InChI=1S/C23H28O7/c1-4-5-6-7-8-9-15-11-17(13-19(25)21(15)22(26)27)30-23(28)20-14(2)10-16(29-3)12-18(20)24/h10-13,24-25H,4-9H2,1-3H3,(H,26,27)
InChI Key LNAYIVMXSQCRRC-UHFFFAOYSA-N
Popularity 32 references in papers

Physical and Chemical Properties

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Molecular Formula C23H28O7
Molecular Weight 416.50 g/mol
Exact Mass 416.18350323 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 4.85
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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NSC646004
529-56-6
2-Heptyl-6-hydroxy-4-((2-hydroxy-4-methoxy-6-methylbenzoyl)oxy)benzoic acid
2-heptyl-6-hydroxy-4-[(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy]benzoic acid
Spherophorin
CHEMBL1989975
CHEBI:144229
DTXSID601143245
2-heptyl-6-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxybenzoic acid
NSC-646004
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Sphaerophorin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9408 94.08%
Caco-2 - 0.5338 53.38%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8955 89.55%
OATP2B1 inhibitior - 0.7161 71.61%
OATP1B1 inhibitior + 0.9319 93.19%
OATP1B3 inhibitior - 0.2175 21.75%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.4826 48.26%
P-glycoprotein inhibitior + 0.6679 66.79%
P-glycoprotein substrate - 0.7203 72.03%
CYP3A4 substrate + 0.5258 52.58%
CYP2C9 substrate - 0.6131 61.31%
CYP2D6 substrate - 0.8804 88.04%
CYP3A4 inhibition + 0.5467 54.67%
CYP2C9 inhibition - 0.5175 51.75%
CYP2C19 inhibition - 0.5129 51.29%
CYP2D6 inhibition - 0.7910 79.10%
CYP1A2 inhibition - 0.5083 50.83%
CYP2C8 inhibition + 0.7240 72.40%
CYP inhibitory promiscuity - 0.5934 59.34%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7934 79.34%
Carcinogenicity (trinary) Non-required 0.7612 76.12%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.7222 72.22%
Skin irritation - 0.8194 81.94%
Skin corrosion - 0.8963 89.63%
Ames mutagenesis - 0.7015 70.15%
Human Ether-a-go-go-Related Gene inhibition + 0.7038 70.38%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.5910 59.10%
skin sensitisation - 0.8938 89.38%
Respiratory toxicity - 0.8000 80.00%
Reproductive toxicity - 0.5364 53.64%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) II 0.4430 44.30%
Estrogen receptor binding + 0.7051 70.51%
Androgen receptor binding + 0.7330 73.30%
Thyroid receptor binding - 0.5250 52.50%
Glucocorticoid receptor binding + 0.7452 74.52%
Aromatase binding + 0.6955 69.55%
PPAR gamma + 0.8206 82.06%
Honey bee toxicity - 0.9233 92.33%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6143 61.43%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL2581 P07339 Cathepsin D 95.36% 98.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.02% 92.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.87% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.84% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.78% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.02% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.43% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 88.88% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.77% 95.56%
CHEMBL230 P35354 Cyclooxygenase-2 86.86% 89.63%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.64% 91.71%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.75% 97.29%
CHEMBL1907 P15144 Aminopeptidase N 85.22% 93.31%
CHEMBL3194 P02766 Transthyretin 83.86% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.81% 96.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 82.33% 92.68%
CHEMBL2535 P11166 Glucose transporter 82.10% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.79% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.75% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.52% 97.21%
CHEMBL4208 P20618 Proteasome component C5 80.59% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.32% 94.45%

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.
Berberis japonica
Isoberlinia angolensis

Cross-Links

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PubChem 371611
NPASS NPC134621
LOTUS LTS0111680
wikiData Q104171115