CID 16090911

Details

• Internal ID: 06dbb655-3998-408f-bf55-587bc905c1a5
• Taxonomy: Hydrocarbon derivatives > Tropones
• IUPAC Name: (1R,9R,10R,11S,16R)-4-acetyl-5,10,16-trihydroxy-12,12-dimethyl-6-propan-2-yl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),4,6-trien-3-one
• SMILES (Canonical): CC(C)C1=CC2=C(C(=O)C(=C1O)C(=O)C)C34CCCC(C3C(C2OC4O)O)(C)C
• SMILES (Isomeric): CC(C)C1=CC2=C(C(=O)C(=C1O)C(=O)C)[C@@]34CCCC([C@@H]3[C@H]([C@@H]2O[C@H]4O)O)(C)C
• InChI: InChI=1S/C23H30O6/c1-10(2)12-9-13-15(17(26)14(11(3)24)16(12)25)23-8-6-7-22(4,5)20(23)18(27)19(13)29-21(23)28/h9-10,18-21,25,27-28H,6-8H2,1-5H3/t18-,19+,20-,21+,23-/m0/s1
• InChI Key: JBKKPDPDDVIENY-FPQOSCNCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₆
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.20423867 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9298	92.98%
Caco-2	-	0.5600	56.00%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7573	75.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8579	85.79%
OATP1B3 inhibitior	+	0.8039	80.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7071	70.71%
BSEP inhibitior	-	0.6661	66.61%
P-glycoprotein inhibitior	-	0.6464	64.64%
P-glycoprotein substrate	-	0.5698	56.98%
CYP3A4 substrate	+	0.6737	67.37%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.9022	90.22%
CYP2C9 inhibition	-	0.7581	75.81%
CYP2C19 inhibition	-	0.7625	76.25%
CYP2D6 inhibition	-	0.9407	94.07%
CYP1A2 inhibition	+	0.7642	76.42%
CYP2C8 inhibition	-	0.5623	56.23%
CYP inhibitory promiscuity	-	0.9644	96.44%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7060	70.60%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9241	92.41%
Skin irritation	-	0.6621	66.21%
Skin corrosion	-	0.8900	89.00%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7492	74.92%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8383	83.83%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5824	58.24%
Acute Oral Toxicity (c)	III	0.5359	53.59%
Estrogen receptor binding	+	0.6753	67.53%
Androgen receptor binding	+	0.6421	64.21%
Thyroid receptor binding	+	0.5567	55.67%
Glucocorticoid receptor binding	+	0.7603	76.03%
Aromatase binding	+	0.5777	57.77%
PPAR gamma	+	0.6817	68.17%
Honey bee toxicity	-	0.8237	82.37%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9927	99.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.71%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.37%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.17%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.44%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.17%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.73%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.63%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.46%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.46%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	90.14%	94.73%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.58%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.95%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.79%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.62%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.49%	99.23%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.33%	96.61%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.24%	83.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.03%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.24%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.17%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.70%	99.15%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.97%	97.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.38%	93.03%

Plants that contains it

• Amentotaxus yunnanensis
• Artemisia siversiana
• Deguelia hatschbachii
• Delphinium cyphoplectrum
• Dioscorea communis
• Euphorbia retusa
• Hemionitis artax
• Salvia przewalskii
• Stauntonia obovatifoliola
• Uvaria klaineana
• Vicia sativa

Cross-Links

• PubChem: 16090911
• NPASS: NPC254166
• LOTUS: LTS0238970
• wikiData: Q105124402