Dendocarbin D

Details

• Internal ID: 98d5e84b-3fdf-4c07-addd-84e40390de37
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (1R,3aR,5aS,9aS,9bR)-1,3a-dihydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one
• InChI: InChI=1S/C15H24O4/c1-13(2)6-4-7-14(3)9(13)5-8-15(18)10(14)11(16)19-12(15)17/h9-11,16,18H,4-8H2,1-3H3/t9-,10+,11+,14-,15+/m0/s1
• InChI Key: GGWKVMGHNXNHGX-MTLGCJRHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL512506

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9577	95.77%
Caco-2	+	0.6631	66.31%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6791	67.91%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9019	90.19%
OATP1B3 inhibitior	+	0.9133	91.33%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7071	70.71%
BSEP inhibitior	-	0.8778	87.78%
P-glycoprotein inhibitior	-	0.8745	87.45%
P-glycoprotein substrate	-	0.9416	94.16%
CYP3A4 substrate	+	0.5941	59.41%
CYP2C9 substrate	+	0.6032	60.32%
CYP2D6 substrate	-	0.8462	84.62%
CYP3A4 inhibition	-	0.6737	67.37%
CYP2C9 inhibition	-	0.8521	85.21%
CYP2C19 inhibition	-	0.8325	83.25%
CYP2D6 inhibition	-	0.9612	96.12%
CYP1A2 inhibition	-	0.7691	76.91%
CYP2C8 inhibition	-	0.8995	89.95%
CYP inhibitory promiscuity	-	0.9551	95.51%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6137	61.37%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.8868	88.68%
Skin irritation	+	0.5594	55.94%
Skin corrosion	-	0.8783	87.83%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8445	84.45%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8459	84.59%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.5873	58.73%
Acute Oral Toxicity (c)	III	0.4056	40.56%
Estrogen receptor binding	+	0.7894	78.94%
Androgen receptor binding	-	0.5316	53.16%
Thyroid receptor binding	+	0.5887	58.87%
Glucocorticoid receptor binding	+	0.5536	55.36%
Aromatase binding	-	0.5107	51.07%
PPAR gamma	+	0.5427	54.27%
Honey bee toxicity	-	0.9336	93.36%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9618	96.18%

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	94.89%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.61%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.49%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.83%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.85%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.99%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.46%	82.69%
CHEMBL1871	P10275	Androgen Receptor	84.24%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.60%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.95%	96.38%
CHEMBL1937	Q92769	Histone deacetylase 2	82.81%	94.75%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.46%	93.04%
CHEMBL3012	Q13946	Phosphodiesterase 7A	82.23%	99.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.27%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11129314
• LOTUS: LTS0217135
• wikiData: Q105008344