2,10-Bisaboladiene-1,4-diol

Details

• Internal ID: 318b63bc-00df-404e-bb0f-090dc26a61f4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-methyl-5-(6-methylhept-5-en-2-yl)cyclohex-2-ene-1,4-diol
• SMILES (Canonical): CC1=CC(C(CC1O)C(C)CCC=C(C)C)O
• SMILES (Isomeric): CC1=CC(C(CC1O)C(C)CCC=C(C)C)O
• InChI: InChI=1S/C15H26O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,11,13-17H,5,7,9H2,1-4H3
• InChI Key: FPSDOHYYKFXKFR-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.06
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEBI:191457
• 2-METHYL-5-(6-METHYLHEPT-5-EN-2-YL)CYCLOHEX-2-ENE-1,4-DIOL

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.7806	78.06%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7116	71.16%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9240	92.40%
OATP1B3 inhibitior	+	0.9662	96.62%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9020	90.20%
P-glycoprotein inhibitior	-	0.9545	95.45%
P-glycoprotein substrate	-	0.8054	80.54%
CYP3A4 substrate	-	0.5945	59.45%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.7021	70.21%
CYP3A4 inhibition	-	0.6687	66.87%
CYP2C9 inhibition	-	0.8825	88.25%
CYP2C19 inhibition	-	0.8108	81.08%
CYP2D6 inhibition	-	0.8826	88.26%
CYP1A2 inhibition	-	0.7916	79.16%
CYP2C8 inhibition	-	0.9783	97.83%
CYP inhibitory promiscuity	-	0.6777	67.77%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.6904	69.04%
Eye corrosion	-	0.9479	94.79%
Eye irritation	-	0.9037	90.37%
Skin irritation	-	0.5223	52.23%
Skin corrosion	-	0.9525	95.25%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6486	64.86%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5162	51.62%
skin sensitisation	+	0.7959	79.59%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6185	61.85%
Acute Oral Toxicity (c)	III	0.7595	75.95%
Estrogen receptor binding	-	0.8399	83.99%
Androgen receptor binding	-	0.7819	78.19%
Thyroid receptor binding	-	0.6441	64.41%
Glucocorticoid receptor binding	-	0.5331	53.31%
Aromatase binding	-	0.9190	91.90%
PPAR gamma	-	0.7130	71.30%
Honey bee toxicity	-	0.8912	89.12%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9675	96.75%

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	88.72%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.35%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.27%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.99%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.02%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	82.25%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.39%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.09%	95.56%

Plants that contains it

• Curcuma longa
• Strychnos icaja
• Strychnos variabilis

Cross-Links

• PubChem: 131752167
• LOTUS: LTS0250825
• wikiData: Q105328722