Neocurcumenol

Details

• Internal ID: c4137fb8-77b0-4be6-91bc-fb0252caa41b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,2S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undec-5-en-8-ol
• SMILES (Canonical): CC1CCC2=C(CC3(C(=C(C)C)CC12O3)O)C
• SMILES (Isomeric): C[C@H]1CCC2=C(C[C@@]3(C(=C(C)C)C[C@]12O3)O)C
• InChI: InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11,16H,5-8H2,1-4H3/t11-,14-,15+/m0/s1
• InChI Key: JWRBAZYQWTVQSD-TUKIKUTGSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 3.32
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.8874	88.74%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6108	61.08%
OATP2B1 inhibitior	-	0.8482	84.82%
OATP1B1 inhibitior	+	0.9272	92.72%
OATP1B3 inhibitior	+	0.9604	96.04%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8928	89.28%
P-glycoprotein inhibitior	-	0.9035	90.35%
P-glycoprotein substrate	-	0.8373	83.73%
CYP3A4 substrate	+	0.5434	54.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7839	78.39%
CYP3A4 inhibition	-	0.8039	80.39%
CYP2C9 inhibition	-	0.8196	81.96%
CYP2C19 inhibition	-	0.6920	69.20%
CYP2D6 inhibition	-	0.9207	92.07%
CYP1A2 inhibition	-	0.6102	61.02%
CYP2C8 inhibition	-	0.8368	83.68%
CYP inhibitory promiscuity	-	0.8849	88.49%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5932	59.32%
Eye corrosion	-	0.9853	98.53%
Eye irritation	+	0.5725	57.25%
Skin irritation	+	0.5138	51.38%
Skin corrosion	-	0.9232	92.32%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5409	54.09%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.6042	60.42%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.5797	57.97%
Acute Oral Toxicity (c)	III	0.6331	63.31%
Estrogen receptor binding	-	0.7837	78.37%
Androgen receptor binding	-	0.5537	55.37%
Thyroid receptor binding	-	0.5961	59.61%
Glucocorticoid receptor binding	-	0.7481	74.81%
Aromatase binding	-	0.7595	75.95%
PPAR gamma	-	0.7827	78.27%
Honey bee toxicity	-	0.9385	93.85%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9519	95.19%

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	92.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.71%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.32%	100.00%

Plants that contains it

• Curcuma zedoaria

Cross-Links

• PubChem: 10933423
• NPASS: NPC221698
• LOTUS: LTS0237364
• wikiData: Q105136315