12beta-hydroxy conidiogenone D

Details

• Internal ID: c3b1207e-4383-4b32-b843-02811b96b711
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,2S,6R,9S,10R,11R,13R,14R)-13-hydroxy-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one
• SMILES (Canonical): CC1C=CC(=O)C2(C13CC4(C(CC(C4C3CC2)(C)CO)O)C)C
• SMILES (Isomeric): C[C@H]1C=CC(=O)[C@]2([C@@]13C[C@]4([C@@H](C[C@@]([C@H]4[C@@H]3CC2)(C)CO)O)C)C
• InChI: InChI=1S/C20H30O3/c1-12-5-6-14(22)19(4)8-7-13-16-17(2,11-21)9-15(23)18(16,3)10-20(12,13)19/h5-6,12-13,15-16,21,23H,7-11H2,1-4H3/t12-,13-,15+,16+,17-,18-,19-,20-/m0/s1
• InChI Key: IWKFSFPXCJSJDZ-OAQHYMIFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.7526	75.26%
Blood Brain Barrier	+	0.5885	58.85%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7333	73.33%
OATP2B1 inhibitior	-	0.8624	86.24%
OATP1B1 inhibitior	+	0.8891	88.91%
OATP1B3 inhibitior	+	0.9637	96.37%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5880	58.80%
BSEP inhibitior	+	0.5549	55.49%
P-glycoprotein inhibitior	-	0.8852	88.52%
P-glycoprotein substrate	-	0.6893	68.93%
CYP3A4 substrate	+	0.6695	66.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8817	88.17%
CYP3A4 inhibition	-	0.6956	69.56%
CYP2C9 inhibition	-	0.8097	80.97%
CYP2C19 inhibition	-	0.9381	93.81%
CYP2D6 inhibition	-	0.9538	95.38%
CYP1A2 inhibition	-	0.7614	76.14%
CYP2C8 inhibition	-	0.7633	76.33%
CYP inhibitory promiscuity	-	0.8998	89.98%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6732	67.32%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9738	97.38%
Skin irritation	-	0.5249	52.49%
Skin corrosion	-	0.9720	97.20%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4361	43.61%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5178	51.78%
skin sensitisation	-	0.7784	77.84%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7020	70.20%
Acute Oral Toxicity (c)	III	0.7248	72.48%
Estrogen receptor binding	+	0.7866	78.66%
Androgen receptor binding	+	0.7005	70.05%
Thyroid receptor binding	+	0.7267	72.67%
Glucocorticoid receptor binding	+	0.7186	71.86%
Aromatase binding	+	0.7066	70.66%
PPAR gamma	-	0.6107	61.07%
Honey bee toxicity	-	0.9018	90.18%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9389	93.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.65%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.15%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.76%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.23%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.43%	97.09%
CHEMBL1871	P10275	Androgen Receptor	87.80%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.38%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.96%	95.89%
CHEMBL2581	P07339	Cathepsin D	81.15%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.20%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683584
• LOTUS: LTS0203822
• wikiData: Q105121689