Harzianol

Details

• Internal ID: 16d07a86-7c45-4146-832d-efcd93e2ee88
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (5R)-5-[(1S)-1,8-dihydroxy-2,4,6-trimethyloct-6-enyl]oxolan-2-one
• InChI: InChI=1S/C15H26O4/c1-10(6-7-16)8-11(2)9-12(3)15(18)13-4-5-14(17)19-13/h6,11-13,15-16,18H,4-5,7-9H2,1-3H3/t11?,12?,13-,15+/m1/s1
• InChI Key: CIWHGWDVOWJXJH-SJQFEJMWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₄
• Molecular Weight: 270.36 g/mol
• Exact Mass: 270.18310931 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 4
• 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	+	0.9491	94.91%
Caco-2	+	0.6483	64.83%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7682	76.82%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.8871	88.71%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5352	53.52%
BSEP inhibitior	-	0.6786	67.86%
P-glycoprotein inhibitior	-	0.9008	90.08%
P-glycoprotein substrate	-	0.7402	74.02%
CYP3A4 substrate	+	0.5245	52.45%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8629	86.29%
CYP3A4 inhibition	-	0.6241	62.41%
CYP2C9 inhibition	-	0.8465	84.65%
CYP2C19 inhibition	-	0.7845	78.45%
CYP2D6 inhibition	-	0.8804	88.04%
CYP1A2 inhibition	-	0.6904	69.04%
CYP2C8 inhibition	-	0.9234	92.34%
CYP inhibitory promiscuity	-	0.8656	86.56%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9628	96.28%
Carcinogenicity (trinary)	Non-required	0.6803	68.03%
Eye corrosion	-	0.9777	97.77%
Eye irritation	-	0.9397	93.97%
Skin irritation	-	0.6800	68.00%
Skin corrosion	-	0.9613	96.13%
Ames mutagenesis	-	0.7470	74.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5270	52.70%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8650	86.50%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.6292	62.92%
Acute Oral Toxicity (c)	III	0.5845	58.45%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.6107	61.07%
Thyroid receptor binding	-	0.5398	53.98%
Glucocorticoid receptor binding	+	0.6949	69.49%
Aromatase binding	-	0.6487	64.87%
PPAR gamma	-	0.7743	77.43%
Honey bee toxicity	-	0.9185	91.85%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	0.9059	90.59%

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	95.25%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.58%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.97%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.32%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.46%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.62%	96.38%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.56%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.41%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.11%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.56%	96.47%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.20%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.29%	97.09%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.20%	83.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682480
• LOTUS: LTS0094772
• wikiData: Q104960583