Haemodorone

Details

• Internal ID: 09613736-7821-418f-95b6-651e5fe02761
• Taxonomy: Benzenoids > Naphthalenes > Naphthalenecarboxylic acids and derivatives > 1,8-naphthalic anhydrides
• IUPAC Name: 7-hydroxy-8-methoxy-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• SMILES (Canonical): COC1=C(C=C2C3=C(C=CC(=C31)C4=CC=CC=C4)C(=O)OC2=O)O
• SMILES (Isomeric): COC1=C(C=C2C3=C(C=CC(=C31)C4=CC=CC=C4)C(=O)OC2=O)O
• InChI: InChI=1S/C19H12O5/c1-23-17-14(20)9-13-15-12(18(21)24-19(13)22)8-7-11(16(15)17)10-5-3-2-4-6-10/h2-9,20H,1H3
• InChI Key: GVBJAQUCCACYEW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₂O₅
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.06847348 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.53
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEMBL551732

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9675	96.75%
Caco-2	+	0.6438	64.38%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7702	77.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9131	91.31%
OATP1B3 inhibitior	+	0.9893	98.93%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6263	62.63%
P-glycoprotein inhibitior	-	0.6823	68.23%
P-glycoprotein substrate	-	0.9602	96.02%
CYP3A4 substrate	-	0.5493	54.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7577	75.77%
CYP3A4 inhibition	-	0.8647	86.47%
CYP2C9 inhibition	+	0.5077	50.77%
CYP2C19 inhibition	-	0.8330	83.30%
CYP2D6 inhibition	-	0.9575	95.75%
CYP1A2 inhibition	+	0.6684	66.84%
CYP2C8 inhibition	+	0.4912	49.12%
CYP inhibitory promiscuity	-	0.7485	74.85%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5277	52.77%
Eye corrosion	-	0.9778	97.78%
Eye irritation	+	0.6914	69.14%
Skin irritation	-	0.6349	63.49%
Skin corrosion	-	0.9674	96.74%
Ames mutagenesis	-	0.5272	52.72%
Human Ether-a-go-go-Related Gene inhibition	-	0.8232	82.32%
Micronuclear	+	0.8859	88.59%
Hepatotoxicity	+	0.5928	59.28%
skin sensitisation	-	0.9602	96.02%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5525	55.25%
Acute Oral Toxicity (c)	III	0.6875	68.75%
Estrogen receptor binding	+	0.7919	79.19%
Androgen receptor binding	+	0.7220	72.20%
Thyroid receptor binding	-	0.7066	70.66%
Glucocorticoid receptor binding	+	0.6954	69.54%
Aromatase binding	+	0.5408	54.08%
PPAR gamma	+	0.7654	76.54%
Honey bee toxicity	-	0.8967	89.67%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9405	94.05%

Targets

Proven Targets:

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	98.84%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.44%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.50%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.55%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.43%	93.99%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.11%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.31%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.47%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.08%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	83.32%	93.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.10%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.77%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.29%	95.50%

Plants that contains it

• Haemodorum simplex
• Saururus chinensis

Cross-Links

• PubChem: 44179579
• NPASS: NPC296044
• LOTUS: LTS0164261
• wikiData: Q105020964