Godotol B

Details

• Internal ID: 4cdf78d8-c951-4abc-b4e0-0065b5c74d2a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (3R,7R)-4,4,5-trimethyl-9-methylidene-2,3,4a,7,8,9a-hexahydro-1H-benzo[7]annulene-3,7-diol
• SMILES (Canonical): CC1=CC(CC(=C)C2C1C(C(CC2)O)(C)C)O
• SMILES (Isomeric): CC1=C[C@@H](CC(=C)C2C1C([C@@H](CC2)O)(C)C)O
• InChI: InChI=1S/C15H24O2/c1-9-7-11(16)8-10(2)14-12(9)5-6-13(17)15(14,3)4/h8,11-14,16-17H,1,5-7H2,2-4H3/t11-,12?,13-,14?/m1/s1
• InChI Key: BQBQOPFBRCPZOA-NELGMTEASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL447299
• (3R,7R)-4,4,5-trimethyl-9-methylidene-2,3,4a,7,8,9a-hexahydro-1H-benzo[7]annulene-3,7-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.6609	66.09%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5145	51.45%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.8962	89.62%
OATP1B3 inhibitior	+	0.9199	91.99%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9399	93.99%
P-glycoprotein inhibitior	-	0.9096	90.96%
P-glycoprotein substrate	-	0.8243	82.43%
CYP3A4 substrate	+	0.5604	56.04%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.7040	70.40%
CYP3A4 inhibition	-	0.8059	80.59%
CYP2C9 inhibition	-	0.8757	87.57%
CYP2C19 inhibition	-	0.8200	82.00%
CYP2D6 inhibition	-	0.9282	92.82%
CYP1A2 inhibition	-	0.7969	79.69%
CYP2C8 inhibition	-	0.7740	77.40%
CYP inhibitory promiscuity	-	0.8810	88.10%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6382	63.82%
Eye corrosion	-	0.9719	97.19%
Eye irritation	-	0.6028	60.28%
Skin irritation	+	0.5263	52.63%
Skin corrosion	-	0.9583	95.83%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4269	42.69%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5888	58.88%
skin sensitisation	+	0.6989	69.89%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5066	50.66%
Acute Oral Toxicity (c)	III	0.4373	43.73%
Estrogen receptor binding	-	0.5884	58.84%
Androgen receptor binding	-	0.6191	61.91%
Thyroid receptor binding	-	0.5479	54.79%
Glucocorticoid receptor binding	+	0.5947	59.47%
Aromatase binding	-	0.7882	78.82%
PPAR gamma	-	0.7525	75.25%
Honey bee toxicity	-	0.9142	91.42%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9653	96.53%

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	93.15%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.41%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	87.49%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.65%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.27%	86.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.49%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.00%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.44%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.08%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.06%	92.94%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.57%	93.03%
CHEMBL221	P23219	Cyclooxygenase-1	80.43%	90.17%

Plants that contains it

• Pluchea arabica

Cross-Links

• PubChem: 11736505
• LOTUS: LTS0227525
• wikiData: Q104944259