Anhydrowaraterpol C

Details

• Internal ID: a75a3ad0-0d92-4982-aa1f-dbdeaa780d9d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-(hydroxymethyl)-2-(7-hydroxy-6-methylhept-1-en-2-yl)phenol
• InChI: InChI=1S/C15H22O3/c1-11(9-16)4-3-5-12(2)14-7-6-13(10-17)8-15(14)18/h6-8,11,16-18H,2-5,9-10H2,1H3
• InChI Key: WNFBUIDUTUGQIA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.70
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	+	0.8345	83.45%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8593	85.93%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.9043	90.43%
OATP1B3 inhibitior	+	0.9207	92.07%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6852	68.52%
BSEP inhibitior	-	0.9082	90.82%
P-glycoprotein inhibitior	-	0.9403	94.03%
P-glycoprotein substrate	-	0.6688	66.88%
CYP3A4 substrate	-	0.5731	57.31%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.7106	71.06%
CYP3A4 inhibition	+	0.6108	61.08%
CYP2C9 inhibition	-	0.6966	69.66%
CYP2C19 inhibition	-	0.5791	57.91%
CYP2D6 inhibition	-	0.7854	78.54%
CYP1A2 inhibition	+	0.6682	66.82%
CYP2C8 inhibition	-	0.8660	86.60%
CYP inhibitory promiscuity	-	0.5220	52.20%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7850	78.50%
Carcinogenicity (trinary)	Non-required	0.6609	66.09%
Eye corrosion	-	0.9559	95.59%
Eye irritation	+	0.6917	69.17%
Skin irritation	-	0.7023	70.23%
Skin corrosion	-	0.9199	91.99%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4125	41.25%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6571	65.71%
skin sensitisation	+	0.5500	55.00%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.7843	78.43%
Acute Oral Toxicity (c)	III	0.6880	68.80%
Estrogen receptor binding	+	0.6676	66.76%
Androgen receptor binding	-	0.5519	55.19%
Thyroid receptor binding	+	0.5970	59.70%
Glucocorticoid receptor binding	+	0.5767	57.67%
Aromatase binding	+	0.5860	58.60%
PPAR gamma	+	0.8826	88.26%
Honey bee toxicity	-	0.9391	93.91%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9972	99.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.85%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	95.78%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.75%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	90.34%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.06%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.63%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.87%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.85%	90.71%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.83%	97.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.47%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.71%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21635177
• LOTUS: LTS0037522
• wikiData: Q77424866