8-(Hydroxymethyl)-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaene-4,5-diol

Details

• Internal ID: e74d10a5-5fb9-4db3-bc92-493b6684960a
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 8-(hydroxymethyl)-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaene-4,5-diol
• InChI: InChI=1S/C17H16O4/c1-21-12-4-5-13-10(6-12)2-3-11(9-18)14-7-16(19)17(20)8-15(13)14/h3-8,18-20H,2,9H2,1H3
• InChI Key: KNVBAXXBALZGAJ-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₄
• Molecular Weight: 284.31 g/mol
• Exact Mass: 284.10485899 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9718	97.18%
Caco-2	+	0.7279	72.79%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7262	72.62%
OATP2B1 inhibitior	-	0.5695	56.95%
OATP1B1 inhibitior	+	0.9202	92.02%
OATP1B3 inhibitior	+	0.9624	96.24%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.5990	59.90%
P-glycoprotein inhibitior	-	0.9141	91.41%
P-glycoprotein substrate	-	0.7847	78.47%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	+	0.3796	37.96%
CYP3A4 inhibition	+	0.6572	65.72%
CYP2C9 inhibition	+	0.6568	65.68%
CYP2C19 inhibition	+	0.6527	65.27%
CYP2D6 inhibition	-	0.7071	70.71%
CYP1A2 inhibition	+	0.8311	83.11%
CYP2C8 inhibition	-	0.7551	75.51%
CYP inhibitory promiscuity	+	0.7756	77.56%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.8538	85.38%
Carcinogenicity (trinary)	Non-required	0.6447	64.47%
Eye corrosion	-	0.9889	98.89%
Eye irritation	+	0.8758	87.58%
Skin irritation	-	0.7434	74.34%
Skin corrosion	-	0.9381	93.81%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4451	44.51%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.6717	67.17%
skin sensitisation	-	0.7072	70.72%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6805	68.05%
Acute Oral Toxicity (c)	III	0.6083	60.83%
Estrogen receptor binding	+	0.8716	87.16%
Androgen receptor binding	+	0.7904	79.04%
Thyroid receptor binding	+	0.6144	61.44%
Glucocorticoid receptor binding	+	0.9276	92.76%
Aromatase binding	+	0.7449	74.49%
PPAR gamma	+	0.8140	81.40%
Honey bee toxicity	-	0.9112	91.12%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9892	98.92%

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	99.10%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	97.49%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.98%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.63%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	92.76%	91.49%
CHEMBL4208	P20618	Proteasome component C5	91.15%	90.00%
CHEMBL1907	P15144	Aminopeptidase N	89.91%	93.31%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.88%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.48%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.42%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.51%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.46%	95.89%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.75%	90.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.49%	96.95%

Plants that contains it

• Cinnamomum subavenium

Cross-Links

• PubChem: 135025051
• LOTUS: LTS0159126
• wikiData: Q105143598