Tecomaquinone I

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	249a3421-2990-4806-9e07-263847d459d7
Taxonomy	Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones
IUPAC Name	23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione
SMILES (Canonical)	CC(=CC1C2=C(C3=C(O1)C4=CC=CC=C4C5=C3C=CC(O5)(C)C)C(=O)C6=CC=CC=C6C2=O)C
SMILES (Isomeric)	CC(=CC1C2=C(C3=C(O1)C4=CC=CC=C4C5=C3C=CC(O5)(C)C)C(=O)C6=CC=CC=C6C2=O)C
InChI	InChI=1S/C30H24O4/c1-16(2)15-22-24-25(27(32)18-10-6-5-9-17(18)26(24)31)23-21-13-14-30(3,4)34-28(21)19-11-7-8-12-20(19)29(23)33-22/h5-15,22H,1-4H3
InChI Key	VYNGZASNGVAOMT-UHFFFAOYSA-N
Popularity	4 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₂₄O₄
Molecular Weight	448.50 g/mol
Exact Mass	448.16745924 g/mol
Topological Polar Surface Area (TPSA)	52.60 Å²
XlogP	6.50
Atomic LogP (AlogP)	6.58
H-Bond Acceptor	4
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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tecomaquinone

CHEMBL461909

23,23-Dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.6577	65.77%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7902	79.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8656	86.56%
OATP1B3 inhibitior	+	0.9801	98.01%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.9528	95.28%
P-glycoprotein inhibitior	+	0.8844	88.44%
P-glycoprotein substrate	-	0.6549	65.49%
CYP3A4 substrate	+	0.6547	65.47%
CYP2C9 substrate	+	0.6021	60.21%
CYP2D6 substrate	-	0.8061	80.61%
CYP3A4 inhibition	+	0.5756	57.56%
CYP2C9 inhibition	+	0.7776	77.76%
CYP2C19 inhibition	+	0.6859	68.59%
CYP2D6 inhibition	-	0.8007	80.07%
CYP1A2 inhibition	+	0.5221	52.21%
CYP2C8 inhibition	-	0.7415	74.15%
CYP inhibitory promiscuity	+	0.7435	74.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.5377	53.77%
Eye corrosion	-	0.9826	98.26%
Eye irritation	+	0.5491	54.91%
Skin irritation	-	0.7089	70.89%
Skin corrosion	-	0.9552	95.52%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3842	38.42%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.6800	68.00%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.8834	88.34%
Acute Oral Toxicity (c)	III	0.7105	71.05%
Estrogen receptor binding	+	0.9267	92.67%
Androgen receptor binding	+	0.7208	72.08%
Thyroid receptor binding	+	0.7192	71.92%
Glucocorticoid receptor binding	+	0.8146	81.46%
Aromatase binding	-	0.6278	62.78%
PPAR gamma	+	0.8410	84.10%
Honey bee toxicity	-	0.6176	61.76%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9889	98.89%

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	97.51%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.30%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	96.10%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.04%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.57%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	94.07%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.71%	99.23%
CHEMBL1914	P06276	Butyrylcholinesterase	91.16%	95.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	88.40%	85.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.12%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	82.56%	94.73%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.26%	82.69%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.94%	96.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.67%	96.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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