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Curcapital

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 2f0cbaff-4015-455a-83d1-f41c36bf22e6
Taxonomy Benzenoids > Phenanthrenes and derivatives > Phenanthrols
IUPAC Name 5,6,9,10-tetrahydroxyphenanthro[9,10-b]furan-2-carbaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H10O6/c18-6-7-1-11-9-3-14(20)13(19)2-8(9)10-4-15(21)16(22)5-12(10)17(11)23-7/h1-6,19-22H
InChI Key CCFNLSOCWDCRIW-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C17H10O6
Molecular Weight 310.26 g/mol
Exact Mass 310.04773803 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.37
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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229971-93-1
DTXSID801181506
5,6,9,10-tetrahydroxyphenanthro[9,10-b]furan-2-carbaldehyde
5,6,9,10-Tetrahydroxyphenanthro[9,10-b]furan-2-carboxaldehyde

2D Structure

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2D Structure of Curcapital

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9851 98.51%
Caco-2 - 0.8405 84.05%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.7420 74.20%
OATP2B1 inhibitior - 0.6705 67.05%
OATP1B1 inhibitior + 0.8923 89.23%
OATP1B3 inhibitior + 0.9445 94.45%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.7024 70.24%
P-glycoprotein inhibitior - 0.8880 88.80%
P-glycoprotein substrate - 0.9597 95.97%
CYP3A4 substrate - 0.6705 67.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7763 77.63%
CYP3A4 inhibition - 0.7435 74.35%
CYP2C9 inhibition + 0.5468 54.68%
CYP2C19 inhibition - 0.6382 63.82%
CYP2D6 inhibition - 0.8492 84.92%
CYP1A2 inhibition + 0.9643 96.43%
CYP2C8 inhibition - 0.9217 92.17%
CYP inhibitory promiscuity + 0.5884 58.84%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9318 93.18%
Carcinogenicity (trinary) Warning 0.5276 52.76%
Eye corrosion - 0.9802 98.02%
Eye irritation + 0.9497 94.97%
Skin irritation + 0.6501 65.01%
Skin corrosion - 0.9590 95.90%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7530 75.30%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.5501 55.01%
skin sensitisation - 0.6105 61.05%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7060 70.60%
Acute Oral Toxicity (c) III 0.4745 47.45%
Estrogen receptor binding + 0.8591 85.91%
Androgen receptor binding + 0.8387 83.87%
Thyroid receptor binding + 0.5401 54.01%
Glucocorticoid receptor binding + 0.9386 93.86%
Aromatase binding + 0.7271 72.71%
PPAR gamma + 0.8930 89.30%
Honey bee toxicity - 0.7622 76.22%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9713 97.13%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.20% 91.11%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 97.75% 98.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.39% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 88.43% 91.49%
CHEMBL3194 P02766 Transthyretin 88.41% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 86.79% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.48% 89.00%

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.
Curculigo breviscapa
Curculigo sinensis

Cross-Links

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PubChem 10733722
LOTUS LTS0035402
wikiData Q104953241