11-Hydroxy-9-harzien-3-one

Details

• Internal ID: 68d4e059-a1fc-4394-b013-87e8f07d3928
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (1R,6R,8S,9S,11S,14R)-6-hydroxy-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-en-12-one
• SMILES (Canonical): CC1CC(=O)C2CC3C1(C2(C)C)CCC(=C4C3(CC4O)C)C
• SMILES (Isomeric): C[C@@H]1CC(=O)[C@H]2C[C@@H]3[C@@]1(C2(C)C)CCC(=C4[C@]3(C[C@H]4O)C)C
• InChI: InChI=1S/C20H30O2/c1-11-6-7-20-12(2)8-14(21)13(18(20,3)4)9-16(20)19(5)10-15(22)17(11)19/h12-13,15-16,22H,6-10H2,1-5H3/t12-,13-,15-,16+,19+,20-/m1/s1
• InChI Key: SBZYGPIAACDONF-AYDUCUBYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 4.13
• 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	+	0.9971	99.71%
Caco-2	+	0.7632	76.32%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5659	56.59%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.8874	88.74%
OATP1B3 inhibitior	+	0.9772	97.72%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.6769	67.69%
P-glycoprotein inhibitior	-	0.8080	80.80%
P-glycoprotein substrate	-	0.7795	77.95%
CYP3A4 substrate	+	0.6059	60.59%
CYP2C9 substrate	-	0.6551	65.51%
CYP2D6 substrate	-	0.7835	78.35%
CYP3A4 inhibition	-	0.9251	92.51%
CYP2C9 inhibition	-	0.7316	73.16%
CYP2C19 inhibition	-	0.6804	68.04%
CYP2D6 inhibition	-	0.9262	92.62%
CYP1A2 inhibition	-	0.7115	71.15%
CYP2C8 inhibition	-	0.8051	80.51%
CYP inhibitory promiscuity	-	0.8986	89.86%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5271	52.71%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.5852	58.52%
Skin irritation	+	0.6777	67.77%
Skin corrosion	-	0.9561	95.61%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5674	56.74%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6132	61.32%
skin sensitisation	+	0.5402	54.02%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.5823	58.23%
Acute Oral Toxicity (c)	III	0.8121	81.21%
Estrogen receptor binding	+	0.7809	78.09%
Androgen receptor binding	+	0.6648	66.48%
Thyroid receptor binding	+	0.6424	64.24%
Glucocorticoid receptor binding	+	0.6278	62.78%
Aromatase binding	+	0.5197	51.97%
PPAR gamma	-	0.6950	69.50%
Honey bee toxicity	-	0.7054	70.54%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9579	95.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	92.89%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	92.16%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.32%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.01%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.27%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.63%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.15%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	85.51%	98.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.17%	85.14%
CHEMBL2581	P07339	Cathepsin D	82.88%	98.95%
CHEMBL1902	P62942	FK506-binding protein 1A	82.31%	97.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590984
• LOTUS: LTS0164096
• wikiData: Q105249815