Harzianumol B

Details

• Internal ID: 9c7918e0-2100-453d-812f-f6142e201237
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2E,6S,7R,9E,11E)-trideca-2,9,11-triene-6,7-diol
• InChI: InChI=1S/C13H22O2/c1-3-5-7-9-11-13(15)12(14)10-8-6-4-2/h3-7,9,12-15H,8,10-11H2,1-2H3/b5-3+,6-4+,9-7+/t12-,13+/m0/s1
• InChI Key: QNDZUEJNXSSXCA-HLRYMTFCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₂
• Molecular Weight: 210.31 g/mol
• Exact Mass: 210.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9730	97.30%
Caco-2	+	0.8121	81.21%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6247	62.47%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.8757	87.57%
OATP1B3 inhibitior	+	0.9331	93.31%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6863	68.63%
P-glycoprotein inhibitior	-	0.9671	96.71%
P-glycoprotein substrate	-	0.9338	93.38%
CYP3A4 substrate	-	0.6162	61.62%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7545	75.45%
CYP3A4 inhibition	-	0.9509	95.09%
CYP2C9 inhibition	-	0.8867	88.67%
CYP2C19 inhibition	-	0.8996	89.96%
CYP2D6 inhibition	-	0.9254	92.54%
CYP1A2 inhibition	-	0.5523	55.23%
CYP2C8 inhibition	-	0.9726	97.26%
CYP inhibitory promiscuity	-	0.9105	91.05%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.7199	71.99%
Eye corrosion	+	0.5914	59.14%
Eye irritation	-	0.7924	79.24%
Skin irritation	-	0.5437	54.37%
Skin corrosion	-	0.9485	94.85%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7093	70.93%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5890	58.90%
skin sensitisation	+	0.8199	81.99%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.8155	81.55%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6293	62.93%
Acute Oral Toxicity (c)	III	0.6936	69.36%
Estrogen receptor binding	-	0.7302	73.02%
Androgen receptor binding	-	0.5725	57.25%
Thyroid receptor binding	-	0.6635	66.35%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.8449	84.49%
PPAR gamma	-	0.5255	52.55%
Honey bee toxicity	-	0.9309	93.09%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.4171	41.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.09%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.47%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.79%	98.95%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	84.19%	97.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.64%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	80.25%	93.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584918
• LOTUS: LTS0136131
• wikiData: Q77378047