PlantaeDB Logo
Login Sign-up

Hydroxyhaemoventosine

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 da0a2083-bd41-4f29-a03a-ae719a9bcc2e
Taxonomy Phenylpropanoids and polyketides > Isochromanequinones
IUPAC Name (3S)-4,5,10-trihydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H12O8/c1-4-11(17)9-10(15(21)23-4)13(19)7-5(16)3-6(22-2)12(18)8(7)14(9)20/h3-4,11,17,19-20H,1-2H3/t4-,11?/m0/s1
InChI Key GCBHOICQSSPFDL-DPVSGNNYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H12O8
Molecular Weight 320.25 g/mol
Exact Mass 320.05321734 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.60
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

Top
4-hydroxyhaemoventosin
CHEBI:144257

2D Structure

Top
2D Structure of Hydroxyhaemoventosine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9221 92.21%
Caco-2 - 0.7003 70.03%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5088 50.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8607 86.07%
OATP1B3 inhibitior + 0.9540 95.40%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.8728 87.28%
P-glycoprotein inhibitior - 0.8484 84.84%
P-glycoprotein substrate - 0.8894 88.94%
CYP3A4 substrate + 0.5086 50.86%
CYP2C9 substrate - 0.6206 62.06%
CYP2D6 substrate - 0.8787 87.87%
CYP3A4 inhibition - 0.6538 65.38%
CYP2C9 inhibition - 0.6388 63.88%
CYP2C19 inhibition - 0.5405 54.05%
CYP2D6 inhibition - 0.8167 81.67%
CYP1A2 inhibition - 0.5342 53.42%
CYP2C8 inhibition - 0.7649 76.49%
CYP inhibitory promiscuity + 0.6576 65.76%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9818 98.18%
Carcinogenicity (trinary) Non-required 0.4643 46.43%
Eye corrosion - 0.9747 97.47%
Eye irritation - 0.5865 58.65%
Skin irritation - 0.6055 60.55%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis + 0.6618 66.18%
Human Ether-a-go-go-Related Gene inhibition - 0.7546 75.46%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.8038 80.38%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6189 61.89%
Acute Oral Toxicity (c) II 0.4557 45.57%
Estrogen receptor binding + 0.7030 70.30%
Androgen receptor binding - 0.5112 51.12%
Thyroid receptor binding - 0.7523 75.23%
Glucocorticoid receptor binding + 0.7863 78.63%
Aromatase binding - 0.6018 60.18%
PPAR gamma + 0.5539 55.39%
Honey bee toxicity - 0.8229 82.29%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9522 95.22%

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 95.92% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.18% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.76% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.54% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.49% 99.23%
CHEMBL2581 P07339 Cathepsin D 86.78% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.10% 85.14%

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.
There are no matching plants.

Cross-Links

Top
PubChem 132520046
LOTUS LTS0028439
wikiData Q105006187