Dolabriferol

Details

• Internal ID: 06647c35-cf37-401e-ad3a-dc8ba9d6c169
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
• IUPAC Name: [(2R,3S,4S,5S,6S)-2-ethyl-2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-4-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate
• InChI: InChI=1S/C21H38O6/c1-9-16(22)12(5)17(23)13(6)20(24)26-19-14(7)18(11(3)4)27-21(25,10-2)15(19)8/h11-15,17-19,23,25H,9-10H2,1-8H3/t12-,13-,14+,15+,17-,18+,19+,21-/m1/s1
• InChI Key: SYYCBACQWWZAEZ-UWSYQECFSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₈O₆
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.26683893 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• (-)-dolabriferol
• DTXSID801043754
• Q44293768
• 181770-41-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8118	81.18%
Caco-2	-	0.6085	60.85%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8011	80.11%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9101	91.01%
OATP1B3 inhibitior	+	0.9518	95.18%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8671	86.71%
P-glycoprotein inhibitior	-	0.6092	60.92%
P-glycoprotein substrate	-	0.7028	70.28%
CYP3A4 substrate	+	0.5344	53.44%
CYP2C9 substrate	-	0.7991	79.91%
CYP2D6 substrate	-	0.8682	86.82%
CYP3A4 inhibition	-	0.8337	83.37%
CYP2C9 inhibition	-	0.9152	91.52%
CYP2C19 inhibition	-	0.8899	88.99%
CYP2D6 inhibition	-	0.9287	92.87%
CYP1A2 inhibition	-	0.9703	97.03%
CYP2C8 inhibition	-	0.8477	84.77%
CYP inhibitory promiscuity	-	0.9642	96.42%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8528	85.28%
Carcinogenicity (trinary)	Non-required	0.7297	72.97%
Eye corrosion	-	0.9526	95.26%
Eye irritation	-	0.9364	93.64%
Skin irritation	-	0.7094	70.94%
Skin corrosion	-	0.8777	87.77%
Ames mutagenesis	-	0.6654	66.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7812	78.12%
Micronuclear	-	0.6582	65.82%
Hepatotoxicity	+	0.5574	55.74%
skin sensitisation	-	0.8460	84.60%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6987	69.87%
Acute Oral Toxicity (c)	III	0.6547	65.47%
Estrogen receptor binding	+	0.7512	75.12%
Androgen receptor binding	-	0.6319	63.19%
Thyroid receptor binding	+	0.5953	59.53%
Glucocorticoid receptor binding	+	0.5561	55.61%
Aromatase binding	+	0.6701	67.01%
PPAR gamma	+	0.6545	65.45%
Honey bee toxicity	-	0.7660	76.60%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5750	57.50%
Fish aquatic toxicity	+	0.7039	70.39%

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	97.89%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.99%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.46%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.32%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.20%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.95%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	82.21%	97.79%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.33%	82.50%
CHEMBL3401	O75469	Pregnane X receptor	80.18%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 49871516
• LOTUS: LTS0064703
• wikiData: Q44293768