Dendronobilin G

Details

• Internal ID: 71bc94b7-9e2c-4dd6-8c2f-ad10e259877e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,2S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,2-diol
• SMILES (Canonical): CC(C)C1CC(C(C2C1C=C(CC2)CO)(C)O)O
• SMILES (Isomeric): CC(C)[C@@H]1C[C@@H]([C@@]([C@@H]2[C@H]1C=C(CC2)CO)(C)O)O
• InChI: InChI=1S/C15H26O3/c1-9(2)11-7-14(17)15(3,18)13-5-4-10(8-16)6-12(11)13/h6,9,11-14,16-18H,4-5,7-8H2,1-3H3/t11-,12-,13-,14-,15-/m0/s1
• InChI Key: FITSCFHGUVVJJV-YTFOTSKYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 3
• 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	+	0.9902	99.02%
Caco-2	+	0.6744	67.44%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7672	76.72%
OATP2B1 inhibitior	-	0.8514	85.14%
OATP1B1 inhibitior	+	0.9244	92.44%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6792	67.92%
BSEP inhibitior	-	0.9373	93.73%
P-glycoprotein inhibitior	-	0.9387	93.87%
P-glycoprotein substrate	-	0.6856	68.56%
CYP3A4 substrate	+	0.5496	54.96%
CYP2C9 substrate	-	0.7775	77.75%
CYP2D6 substrate	-	0.7610	76.10%
CYP3A4 inhibition	-	0.8063	80.63%
CYP2C9 inhibition	-	0.8344	83.44%
CYP2C19 inhibition	-	0.8279	82.79%
CYP2D6 inhibition	-	0.9202	92.02%
CYP1A2 inhibition	-	0.8764	87.64%
CYP2C8 inhibition	-	0.8725	87.25%
CYP inhibitory promiscuity	-	0.8540	85.40%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7166	71.66%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9312	93.12%
Skin irritation	-	0.6444	64.44%
Skin corrosion	-	0.9601	96.01%
Ames mutagenesis	-	0.7470	74.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5988	59.88%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5649	56.49%
skin sensitisation	-	0.6587	65.87%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8991	89.91%
Acute Oral Toxicity (c)	III	0.7117	71.17%
Estrogen receptor binding	-	0.6223	62.23%
Androgen receptor binding	-	0.5535	55.35%
Thyroid receptor binding	+	0.6466	64.66%
Glucocorticoid receptor binding	+	0.6111	61.11%
Aromatase binding	-	0.7123	71.23%
PPAR gamma	-	0.7182	71.82%
Honey bee toxicity	-	0.9202	92.02%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9360	93.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.60%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.76%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	96.68%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.01%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	92.02%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.49%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.46%	100.00%
CHEMBL2581	P07339	Cathepsin D	88.80%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.61%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.37%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	82.56%	90.17%
CHEMBL1871	P10275	Androgen Receptor	82.04%	96.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.70%	95.89%

Plants that contains it

• Corydalis conspersa
• Dendrobium nobile
• Gynochthodes parvifolia
• Ligustrum ovalifolium
• Mespilus germanica
• Mikania luetzelburgii
• Pittosporum brevicalyx
• Sideritis grandiflora
• Solanum euacanthum
• Ungernia victoris

Cross-Links

• PubChem: 24777882
• NPASS: NPC164749
• LOTUS: LTS0116753
• wikiData: Q104995867