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Damirone 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 2158b269-a7fd-4b57-a05d-16577b63fee6
Taxonomy Organoheterocyclic compounds > Indoles and derivatives
IUPAC Name 2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaene-10,11-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H8N2O2/c13-7-3-6-8-5(1-2-11-6)4-12-9(8)10(7)14/h3-4,13-14H,1-2H2
InChI Key LQWJMBUZIZJYQC-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C10H8N2O2
Molecular Weight 188.18 g/mol
Exact Mass 188.058577502 g/mol
Topological Polar Surface Area (TPSA) 65.20 Ų
XlogP -1.10
Atomic LogP (AlogP) -0.01
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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CHEMBL469984
SCHEMBL20501085
KYPUUOLJPNAIDV-UHFFFAOYSA-
InChI=1/C10H8N2O2/c13-7-3-6-8-5(1-2-11-6)4-12-9(8)10(7)14/h3-4,11-12H,1-2H2

2D Structure

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2D Structure of Damirone C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9848 98.48%
Caco-2 - 0.6574 65.74%
Blood Brain Barrier + 0.6879 68.79%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Mitochondria 0.7092 70.92%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.9507 95.07%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5817 58.17%
BSEP inhibitior - 0.9335 93.35%
P-glycoprotein inhibitior - 0.9778 97.78%
P-glycoprotein substrate - 0.8817 88.17%
CYP3A4 substrate - 0.5941 59.41%
CYP2C9 substrate - 0.8038 80.38%
CYP2D6 substrate - 0.7534 75.34%
CYP3A4 inhibition - 0.5061 50.61%
CYP2C9 inhibition - 0.5127 51.27%
CYP2C19 inhibition - 0.5224 52.24%
CYP2D6 inhibition - 0.5063 50.63%
CYP1A2 inhibition + 0.8647 86.47%
CYP2C8 inhibition - 0.7445 74.45%
CYP inhibitory promiscuity + 0.7866 78.66%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9330 93.30%
Carcinogenicity (trinary) Non-required 0.6196 61.96%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.5106 51.06%
Skin irritation - 0.7453 74.53%
Skin corrosion - 0.9146 91.46%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6419 64.19%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.7436 74.36%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8338 83.38%
Acute Oral Toxicity (c) III 0.5311 53.11%
Estrogen receptor binding + 0.7259 72.59%
Androgen receptor binding - 0.5539 55.39%
Thyroid receptor binding - 0.5922 59.22%
Glucocorticoid receptor binding + 0.7193 71.93%
Aromatase binding - 0.4930 49.30%
PPAR gamma + 0.6188 61.88%
Honey bee toxicity - 0.9430 94.30%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity - 0.4466 44.66%

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 97.45% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.43% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.14% 96.09%
CHEMBL3438 Q05513 Protein kinase C zeta 86.06% 88.48%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.94% 95.64%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.92% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.14% 95.89%

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 135469292
LOTUS LTS0149522
wikiData Q104171225