Hirsutenol E

Details

• Internal ID: 48f51626-34f0-48f4-a44a-428ef32f28d2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes
• IUPAC Name: (2S,4R,6S,8S,9S,10S,12S)-4-(hydroxymethyl)-4,8,9-trimethyl-11-oxatetracyclo[6.4.0.02,6.010,12]dodecan-9-ol
• InChI: InChI=1S/C15H24O3/c1-13(7-16)4-8-5-14(2)10(9(8)6-13)11-12(18-11)15(14,3)17/h8-12,16-17H,4-7H2,1-3H3/t8-,9-,10?,11-,12-,13+,14-,15+/m0/s1
• InChI Key: OCHFXMGZTXUYLJ-QQHCZKISSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.57
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• (2S,4R,6S,8S,9S,10S,12S)-4-(hydroxymethyl)-4,8,9-trimethyl-11-oxatetracyclo[6.4.0.02,6.010,12]dodecan-9-ol
• (2S,4R,6S,8S,9S,10S,12S)-4-(hydroxymethyl)-4,8,9-trimethyl-11-oxatetracyclo(6.4.0.02,6.010,12)dodecan-9-ol
• RefChem:146496
• CHEBI:208776

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9681	96.81%
Caco-2	+	0.7001	70.01%
Blood Brain Barrier	+	0.6635	66.35%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4967	49.67%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.9082	90.82%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9067	90.67%
BSEP inhibitior	-	0.9211	92.11%
P-glycoprotein inhibitior	-	0.9261	92.61%
P-glycoprotein substrate	-	0.8312	83.12%
CYP3A4 substrate	+	0.5635	56.35%
CYP2C9 substrate	-	0.5853	58.53%
CYP2D6 substrate	-	0.7667	76.67%
CYP3A4 inhibition	-	0.8787	87.87%
CYP2C9 inhibition	-	0.7826	78.26%
CYP2C19 inhibition	-	0.7714	77.14%
CYP2D6 inhibition	-	0.9473	94.73%
CYP1A2 inhibition	-	0.6598	65.98%
CYP2C8 inhibition	-	0.8117	81.17%
CYP inhibitory promiscuity	-	0.9053	90.53%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6693	66.93%
Eye corrosion	-	0.9773	97.73%
Eye irritation	-	0.9568	95.68%
Skin irritation	-	0.7650	76.50%
Skin corrosion	-	0.9494	94.94%
Ames mutagenesis	-	0.6478	64.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.7229	72.29%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5271	52.71%
skin sensitisation	-	0.7847	78.47%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.6322	63.22%
Acute Oral Toxicity (c)	III	0.4944	49.44%
Estrogen receptor binding	+	0.7285	72.85%
Androgen receptor binding	-	0.5142	51.42%
Thyroid receptor binding	+	0.6554	65.54%
Glucocorticoid receptor binding	-	0.4829	48.29%
Aromatase binding	+	0.6715	67.15%
PPAR gamma	-	0.4903	49.03%
Honey bee toxicity	-	0.8697	86.97%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.7649	76.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.43%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.45%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.18%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.74%	85.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.69%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.02%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.86%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.44%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.89%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586952
• LOTUS: LTS0118767
• wikiData: Q77517859