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Dendocarbin G

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 642caa1a-cbef-4f38-83ec-cdb023090214
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name (5S,5aS,9aS,9bR)-5-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H20O4/c1-14(2)5-4-6-15(3)10-8(7-9(16)11(14)15)12(17)19-13(10)18/h7,9-11,16H,4-6H2,1-3H3/t9-,10+,11-,15+/m0/s1
InChI Key VZKUYNXPLWUXCJ-BQVMBELUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H20O4
Molecular Weight 264.32 g/mol
Exact Mass 264.13615911 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 2.60
Atomic LogP (AlogP) 1.82
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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CHEMBL471689

2D Structure

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2D Structure of Dendocarbin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9898 98.98%
Caco-2 + 0.7041 70.41%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7298 72.98%
OATP2B1 inhibitior - 0.8556 85.56%
OATP1B1 inhibitior + 0.8487 84.87%
OATP1B3 inhibitior + 0.8978 89.78%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior - 0.9689 96.89%
P-glycoprotein inhibitior - 0.8858 88.58%
P-glycoprotein substrate - 0.9308 93.08%
CYP3A4 substrate + 0.5662 56.62%
CYP2C9 substrate - 0.7688 76.88%
CYP2D6 substrate - 0.8801 88.01%
CYP3A4 inhibition - 0.8843 88.43%
CYP2C9 inhibition - 0.7261 72.61%
CYP2C19 inhibition - 0.8678 86.78%
CYP2D6 inhibition - 0.9184 91.84%
CYP1A2 inhibition + 0.5482 54.82%
CYP2C8 inhibition - 0.9066 90.66%
CYP inhibitory promiscuity - 0.8635 86.35%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4841 48.41%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.9030 90.30%
Skin irritation + 0.5410 54.10%
Skin corrosion - 0.8763 87.63%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7628 76.28%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.5010 50.10%
skin sensitisation - 0.6567 65.67%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6219 62.19%
Acute Oral Toxicity (c) III 0.5762 57.62%
Estrogen receptor binding + 0.8054 80.54%
Androgen receptor binding - 0.4839 48.39%
Thyroid receptor binding + 0.5271 52.71%
Glucocorticoid receptor binding + 0.5622 56.22%
Aromatase binding - 0.6719 67.19%
PPAR gamma + 0.5287 52.87%
Honey bee toxicity - 0.9147 91.47%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.9927 99.27%

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 96.59% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.87% 97.25%
CHEMBL2581 P07339 Cathepsin D 91.72% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.26% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.83% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.39% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.38% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.82% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.46% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.02% 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.
There are no matching plants.

Cross-Links

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PubChem 11021755
LOTUS LTS0260091
wikiData Q105299814