2beta-Hydroxysubergorgic acid

Details

• Internal ID: b5f84233-981d-41dc-acd0-ea6d27e13b3b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
• IUPAC Name: (1R,2S,5R,8R,9S,11S)-11-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid
• SMILES (Canonical): CC1CC(C23C1CCC2(C=C(C3C)C(=O)O)C)O
• SMILES (Isomeric): C[C@H]1C[C@@H]([C@@]23[C@@H]1CC[C@@]2(C=C([C@H]3C)C(=O)O)C)O
• InChI: InChI=1S/C15H22O3/c1-8-6-12(16)15-9(2)10(13(17)18)7-14(15,3)5-4-11(8)15/h7-9,11-12,16H,4-6H2,1-3H3,(H,17,18)/t8-,9+,11+,12-,14+,15+/m0/s1
• InChI Key: GRJIJCAVEARKHZ-PTHUINEESA-N
• Popularity: 1 reference 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): 57.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.45
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL509127

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.6926	69.26%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6481	64.81%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9292	92.92%
OATP1B3 inhibitior	+	0.9490	94.90%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.9485	94.85%
P-glycoprotein inhibitior	-	0.9416	94.16%
P-glycoprotein substrate	-	0.8426	84.26%
CYP3A4 substrate	+	0.5912	59.12%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8840	88.40%
CYP3A4 inhibition	-	0.8650	86.50%
CYP2C9 inhibition	-	0.9156	91.56%
CYP2C19 inhibition	-	0.9323	93.23%
CYP2D6 inhibition	-	0.9497	94.97%
CYP1A2 inhibition	-	0.6629	66.29%
CYP2C8 inhibition	-	0.8370	83.70%
CYP inhibitory promiscuity	-	0.9431	94.31%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5524	55.24%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.7689	76.89%
Skin irritation	+	0.7708	77.08%
Skin corrosion	-	0.9508	95.08%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7017	70.17%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.5396	53.96%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8122	81.22%
Acute Oral Toxicity (c)	III	0.5846	58.46%
Estrogen receptor binding	-	0.7507	75.07%
Androgen receptor binding	+	0.5732	57.32%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5832	58.32%
Aromatase binding	-	0.6588	65.88%
PPAR gamma	-	0.7373	73.73%
Honey bee toxicity	-	0.9218	92.18%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9744	97.44%

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	93.53%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.21%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	85.74%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.70%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.37%	97.09%
CHEMBL5028	O14672	ADAM10	84.32%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.16%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.32%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11973251
• LOTUS: LTS0096058
• wikiData: Q105016076