6,13-Bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-5,13-diol

Details

• Internal ID: ee84ddd3-932c-46d9-b723-a1770e88cf9e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids
• IUPAC Name: 6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-5,13-diol
• SMILES (Canonical): CC12CCC(C(C1CC=C3C24CCC(C(C3)C4)(CO)O)(C)CO)O
• SMILES (Isomeric): CC12CCC(C(C1CC=C3C24CCC(C(C3)C4)(CO)O)(C)CO)O
• InChI: InChI=1S/C20H32O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h3,14-16,21-24H,4-12H2,1-2H3
• InChI Key: AOVRTCZFFWQNCK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.01
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9489	94.89%
Caco-2	+	0.7471	74.71%
Blood Brain Barrier	+	0.6287	62.87%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5790	57.90%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.9086	90.86%
OATP1B3 inhibitior	+	0.9360	93.60%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6917	69.17%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.9376	93.76%
P-glycoprotein substrate	-	0.6503	65.03%
CYP3A4 substrate	+	0.6457	64.57%
CYP2C9 substrate	+	0.5918	59.18%
CYP2D6 substrate	-	0.7820	78.20%
CYP3A4 inhibition	-	0.9616	96.16%
CYP2C9 inhibition	-	0.8556	85.56%
CYP2C19 inhibition	-	0.8154	81.54%
CYP2D6 inhibition	-	0.9220	92.20%
CYP1A2 inhibition	-	0.8885	88.85%
CYP2C8 inhibition	+	0.4710	47.10%
CYP inhibitory promiscuity	-	0.9376	93.76%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6995	69.95%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9727	97.27%
Skin irritation	-	0.5919	59.19%
Skin corrosion	-	0.9463	94.63%
Ames mutagenesis	-	0.8470	84.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5350	53.50%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5800	58.00%
skin sensitisation	-	0.8925	89.25%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.6031	60.31%
Acute Oral Toxicity (c)	III	0.6329	63.29%
Estrogen receptor binding	+	0.6464	64.64%
Androgen receptor binding	+	0.6399	63.99%
Thyroid receptor binding	+	0.6658	66.58%
Glucocorticoid receptor binding	+	0.7046	70.46%
Aromatase binding	+	0.7062	70.62%
PPAR gamma	-	0.6503	65.03%
Honey bee toxicity	-	0.8185	81.85%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9572	95.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.86%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.60%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.89%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.69%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.69%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	86.62%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.04%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.39%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.06%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.63%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.85%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.74%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.33%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162986306
• LOTUS: LTS0062873
• wikiData: Q103816303