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Dendocarbin C

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 53bf13f4-8635-450b-ab72-3366e0d9d35e
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name (1R,5S,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,5-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H24O3/c1-14(2)5-4-6-15(3)11-9(8-18-13(11)17)7-10(16)12(14)15/h7,10-13,16-17H,4-6,8H2,1-3H3/t10-,11+,12-,13+,15+/m0/s1
InChI Key VEMGLTHUTMFAFP-GGAZOKNXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H24O3
Molecular Weight 252.35 g/mol
Exact Mass 252.17254462 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.08
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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CHEMBL448586

2D Structure

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2D Structure of Dendocarbin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9937 99.37%
Caco-2 + 0.7497 74.97%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7086 70.86%
OATP2B1 inhibitior - 0.8548 85.48%
OATP1B1 inhibitior + 0.8432 84.32%
OATP1B3 inhibitior + 0.9280 92.80%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.9203 92.03%
P-glycoprotein inhibitior - 0.9216 92.16%
P-glycoprotein substrate - 0.8811 88.11%
CYP3A4 substrate + 0.5604 56.04%
CYP2C9 substrate - 0.6079 60.79%
CYP2D6 substrate - 0.7812 78.12%
CYP3A4 inhibition - 0.8170 81.70%
CYP2C9 inhibition - 0.6859 68.59%
CYP2C19 inhibition - 0.7473 74.73%
CYP2D6 inhibition - 0.8514 85.14%
CYP1A2 inhibition - 0.6115 61.15%
CYP2C8 inhibition - 0.7411 74.11%
CYP inhibitory promiscuity - 0.5677 56.77%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5352 53.52%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.8852 88.52%
Skin irritation - 0.6719 67.19%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.5023 50.23%
Human Ether-a-go-go-Related Gene inhibition - 0.6258 62.58%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.5592 55.92%
skin sensitisation - 0.6529 65.29%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6345 63.45%
Acute Oral Toxicity (c) III 0.6244 62.44%
Estrogen receptor binding - 0.5819 58.19%
Androgen receptor binding - 0.5363 53.63%
Thyroid receptor binding + 0.6951 69.51%
Glucocorticoid receptor binding - 0.6190 61.90%
Aromatase binding - 0.7241 72.41%
PPAR gamma - 0.6197 61.97%
Honey bee toxicity - 0.8990 89.90%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9848 98.48%

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 95.74% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.84% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.02% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.34% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.14% 97.09%
CHEMBL2581 P07339 Cathepsin D 83.75% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.43% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.02% 86.33%

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 10857966
LOTUS LTS0110995
wikiData Q105284697