15-Hydroxyculmorone

Details

• Internal ID: 984cb536-961a-438c-a128-5038bb85a32e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1S,2S,6S,7R,8R,9S)-8-hydroxy-6-(hydroxymethyl)-2,6,9-trimethyltricyclo[5.4.0.02,9]undecan-11-one
• SMILES (Canonical): CC1(CCCC2(C3C1C(C2(CC3=O)C)O)C)CO
• SMILES (Isomeric): C[C@@]1(CCC[C@]2([C@@H]3[C@H]1[C@H]([C@]2(CC3=O)C)O)C)CO
• InChI: InChI=1S/C15H24O3/c1-13(8-16)5-4-6-14(2)10-9(17)7-15(14,3)12(18)11(10)13/h10-12,16,18H,4-8H2,1-3H3/t10-,11-,12+,13+,14-,15+/m0/s1
• InChI Key: BLLSFQDOGXKOPW-JRULLXGZSA-N
• Popularity: 1 reference 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): 57.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.76
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.7178	71.78%
Blood Brain Barrier	+	0.6885	68.85%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7410	74.10%
OATP2B1 inhibitior	-	0.8486	84.86%
OATP1B1 inhibitior	+	0.8710	87.10%
OATP1B3 inhibitior	+	0.9528	95.28%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5458	54.58%
BSEP inhibitior	-	0.8600	86.00%
P-glycoprotein inhibitior	-	0.9392	93.92%
P-glycoprotein substrate	-	0.8679	86.79%
CYP3A4 substrate	+	0.5339	53.39%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7698	76.98%
CYP3A4 inhibition	-	0.8080	80.80%
CYP2C9 inhibition	-	0.6518	65.18%
CYP2C19 inhibition	-	0.9215	92.15%
CYP2D6 inhibition	-	0.9551	95.51%
CYP1A2 inhibition	-	0.6278	62.78%
CYP2C8 inhibition	-	0.9007	90.07%
CYP inhibitory promiscuity	-	0.9247	92.47%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6852	68.52%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.5478	54.78%
Skin irritation	-	0.6569	65.69%
Skin corrosion	-	0.9668	96.68%
Ames mutagenesis	-	0.7460	74.60%
Human Ether-a-go-go-Related Gene inhibition	-	0.6657	66.57%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5475	54.75%
skin sensitisation	-	0.8006	80.06%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6138	61.38%
Acute Oral Toxicity (c)	III	0.6921	69.21%
Estrogen receptor binding	+	0.5873	58.73%
Androgen receptor binding	+	0.6264	62.64%
Thyroid receptor binding	-	0.6510	65.10%
Glucocorticoid receptor binding	+	0.5400	54.00%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.7953	79.53%
Honey bee toxicity	-	0.9033	90.33%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9184	91.84%

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	94.08%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.38%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.95%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.89%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	89.80%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.50%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.00%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	82.44%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.37%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.10%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.68%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.37%	97.09%
CHEMBL3012	Q13946	Phosphodiesterase 7A	80.23%	99.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587794
• LOTUS: LTS0061960
• wikiData: Q77574273