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Hybocarpone

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 064d44b6-2c2b-4670-a552-a6802853a4b1
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name (1S,2S,11S,13S)-1,2-diethyl-5,7,8,11,13,16,17,19-octahydroxy-6,18-dimethyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,10,14,21-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H24O13/c1-5-23-19(33)9-11(17(31)15(29)7(3)13(9)27)21(35)25(23,37)39-26(38)22(36)12-10(20(34)24(23,26)6-2)14(28)8(4)16(30)18(12)32/h27-32,37-38H,5-6H2,1-4H3/t23-,24-,25-,26-/m1/s1
InChI Key MZNMSRGMWTWFRF-VEYUFSJPSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C26H24O13
Molecular Weight 544.50 g/mol
Exact Mass 544.12169082 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 1.20
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 2

Synonyms

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(1S,2S,11S,13S)-1,2-diethyl-5,7,8,11,13,16,17,19-octahydroxy-6,18-dimethyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,10,14,21-tetrone

2D Structure

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2D Structure of Hybocarpone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8735 87.35%
Caco-2 - 0.6829 68.29%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.6976 69.76%
OATP2B1 inhibitior + 0.5708 57.08%
OATP1B1 inhibitior + 0.8039 80.39%
OATP1B3 inhibitior + 0.8745 87.45%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.5687 56.87%
P-glycoprotein inhibitior - 0.6088 60.88%
P-glycoprotein substrate - 0.9148 91.48%
CYP3A4 substrate - 0.5616 56.16%
CYP2C9 substrate - 0.6147 61.47%
CYP2D6 substrate - 0.8388 83.88%
CYP3A4 inhibition - 0.6203 62.03%
CYP2C9 inhibition - 0.6590 65.90%
CYP2C19 inhibition - 0.7111 71.11%
CYP2D6 inhibition - 0.9485 94.85%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition - 0.8462 84.62%
CYP inhibitory promiscuity - 0.6479 64.79%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9543 95.43%
Carcinogenicity (trinary) Non-required 0.5180 51.80%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.6296 62.96%
Skin irritation - 0.7263 72.63%
Skin corrosion - 0.9161 91.61%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3958 39.58%
Micronuclear + 0.5859 58.59%
Hepatotoxicity + 0.6139 61.39%
skin sensitisation - 0.8333 83.33%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.5694 56.94%
Acute Oral Toxicity (c) III 0.4365 43.65%
Estrogen receptor binding + 0.8480 84.80%
Androgen receptor binding + 0.7628 76.28%
Thyroid receptor binding + 0.5745 57.45%
Glucocorticoid receptor binding + 0.6216 62.16%
Aromatase binding + 0.6790 67.90%
PPAR gamma + 0.6322 63.22%
Honey bee toxicity - 0.9723 97.23%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9967 99.67%

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 93.18% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.42% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.43% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 82.32% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.30% 99.23%

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 10460029
LOTUS LTS0274048
wikiData Q77278995