Sugetriol

Details

• Internal ID: 5773caf8-97f3-4c89-ab55-4ae76c3fbfc3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3S,6S,7S,9S,10S)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-4-ene-3,6,9-triol
• SMILES (Canonical): CC1C(CC2C(C3=C(C(CC13C2(C)C)O)C)O)O
• SMILES (Isomeric): C[C@@H]1[C@H](C[C@@H]2[C@@H](C3=C([C@H](CC13C2(C)C)O)C)O)O
• InChI: InChI=1S/C15H24O3/c1-7-11(17)6-15-8(2)10(16)5-9(14(15,3)4)13(18)12(7)15/h8-11,13,16-18H,5-6H2,1-4H3/t8-,9-,10+,11+,13+,15?/m1/s1
• InChI Key: VHGXIMBEBNQFKD-FVBIHALLSA-N
• Popularity: 0 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): 60.70 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• SCHEMBL29392128
• CHEBI:81138
• C17502
• Q27155095

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	-	0.6603	66.03%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5839	58.39%
OATP2B1 inhibitior	-	0.8468	84.68%
OATP1B1 inhibitior	+	0.9251	92.51%
OATP1B3 inhibitior	+	0.9667	96.67%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9595	95.95%
P-glycoprotein inhibitior	-	0.9095	90.95%
P-glycoprotein substrate	-	0.6820	68.20%
CYP3A4 substrate	+	0.5594	55.94%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.7196	71.96%
CYP3A4 inhibition	-	0.9211	92.11%
CYP2C9 inhibition	-	0.8393	83.93%
CYP2C19 inhibition	-	0.8057	80.57%
CYP2D6 inhibition	-	0.9198	91.98%
CYP1A2 inhibition	-	0.8557	85.57%
CYP2C8 inhibition	-	0.9079	90.79%
CYP inhibitory promiscuity	-	0.7398	73.98%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8313	83.13%
Carcinogenicity (trinary)	Non-required	0.5571	55.71%
Eye corrosion	-	0.9856	98.56%
Eye irritation	+	0.5997	59.97%
Skin irritation	+	0.5333	53.33%
Skin corrosion	-	0.9198	91.98%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5525	55.25%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5302	53.02%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7234	72.34%
Acute Oral Toxicity (c)	III	0.6171	61.71%
Estrogen receptor binding	-	0.6531	65.31%
Androgen receptor binding	-	0.4833	48.33%
Thyroid receptor binding	-	0.5957	59.57%
Glucocorticoid receptor binding	-	0.6368	63.68%
Aromatase binding	-	0.7025	70.25%
PPAR gamma	-	0.6497	64.97%
Honey bee toxicity	-	0.7917	79.17%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9497	94.97%

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	94.96%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.08%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.09%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.99%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	80.35%	90.17%

Plants that contains it

• Cyperus rotundus

Cross-Links

• PubChem: 46173922
• NPASS: NPC236038