Heyneanone D

Details

• Internal ID: 2cdaafec-423a-4141-a788-30e8d3d38c86
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (2Z,4Z,7Z)-5-(2-hydroxypropan-2-yl)-2,8-dimethylcyclodeca-2,4,7-triene-1,6-dione
• SMILES (Canonical): CC1=CC(=O)C(=CC=C(C(=O)CC1)C)C(C)(C)O
• SMILES (Isomeric): C/C/1=C/C(=O)/C(=C\C=C(/C(=O)CC1)\C)/C(C)(C)O
• InChI: InChI=1S/C15H20O3/c1-10-5-8-13(16)11(2)6-7-12(14(17)9-10)15(3,4)18/h6-7,9,18H,5,8H2,1-4H3/b10-9-,11-6-,12-7+
• InChI Key: GWPVAGOEFQQHES-YVWWBNQGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• RefChem:146384
• (2Z,4Z,7Z)-5-(2-hydroxypropan-2-yl)-2,8-dimethylcyclodeca-2,4,7-triene-1,6-dione
• CHEMBL2332440

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.8478	84.78%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7389	73.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9431	94.31%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5722	57.22%
P-glycoprotein inhibitior	-	0.9522	95.22%
P-glycoprotein substrate	-	0.9147	91.47%
CYP3A4 substrate	-	0.5297	52.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8715	87.15%
CYP3A4 inhibition	-	0.7654	76.54%
CYP2C9 inhibition	-	0.8232	82.32%
CYP2C19 inhibition	-	0.8711	87.11%
CYP2D6 inhibition	-	0.9074	90.74%
CYP1A2 inhibition	-	0.6922	69.22%
CYP2C8 inhibition	-	0.9591	95.91%
CYP inhibitory promiscuity	-	0.9404	94.04%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.8028	80.28%
Carcinogenicity (trinary)	Non-required	0.5202	52.02%
Eye corrosion	-	0.9574	95.74%
Eye irritation	+	0.8104	81.04%
Skin irritation	+	0.6914	69.14%
Skin corrosion	-	0.8793	87.93%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8187	81.87%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6086	60.86%
skin sensitisation	+	0.7034	70.34%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6799	67.99%
Estrogen receptor binding	-	0.8231	82.31%
Androgen receptor binding	-	0.5929	59.29%
Thyroid receptor binding	-	0.6612	66.12%
Glucocorticoid receptor binding	-	0.7346	73.46%
Aromatase binding	-	0.6777	67.77%
PPAR gamma	-	0.5728	57.28%
Honey bee toxicity	-	0.9173	91.73%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8915	89.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.30%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.35%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.58%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.38%	97.25%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.70%	90.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.26%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.71%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.65%	99.23%

Plants that contains it

• Curcuma heyneana

Cross-Links

• PubChem: 71578716
• NPASS: NPC64985
• LOTUS: LTS0002003
• wikiData: Q105022649