12,12-Dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol

Details

• Internal ID: 6ef10bf0-fef1-404a-9b0f-f26fb902b0e4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol
• SMILES (Canonical): CC1(CCCC23C1C(C(C45C2CCC(C4O)C(=C)C5O)(OC3)O)O)C
• SMILES (Isomeric): CC1(CCCC23C1C(C(C45C2CCC(C4O)C(=C)C5O)(OC3)O)O)C
• InChI: InChI=1S/C20H30O5/c1-10-11-5-6-12-18-8-4-7-17(2,3)13(18)16(23)20(24,25-9-18)19(12,14(10)21)15(11)22/h11-16,21-24H,1,4-9H2,2-3H3
• InChI Key: GTMFKJJJKJUHMS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.20932405 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.20
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8364	83.64%
Caco-2	-	0.6666	66.66%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6578	65.78%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8752	87.52%
OATP1B3 inhibitior	+	0.9177	91.77%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7319	73.19%
BSEP inhibitior	-	0.7118	71.18%
P-glycoprotein inhibitior	-	0.8650	86.50%
P-glycoprotein substrate	-	0.7455	74.55%
CYP3A4 substrate	+	0.6101	61.01%
CYP2C9 substrate	-	0.8042	80.42%
CYP2D6 substrate	-	0.7863	78.63%
CYP3A4 inhibition	-	0.9074	90.74%
CYP2C9 inhibition	-	0.7227	72.27%
CYP2C19 inhibition	-	0.7631	76.31%
CYP2D6 inhibition	-	0.8928	89.28%
CYP1A2 inhibition	-	0.6824	68.24%
CYP2C8 inhibition	+	0.5482	54.82%
CYP inhibitory promiscuity	-	0.8689	86.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6945	69.45%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.9015	90.15%
Skin irritation	-	0.6151	61.51%
Skin corrosion	-	0.9293	92.93%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5374	53.74%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5260	52.60%
skin sensitisation	-	0.7934	79.34%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.4901	49.01%
Acute Oral Toxicity (c)	III	0.4828	48.28%
Estrogen receptor binding	+	0.8048	80.48%
Androgen receptor binding	+	0.6362	63.62%
Thyroid receptor binding	+	0.6871	68.71%
Glucocorticoid receptor binding	+	0.8327	83.27%
Aromatase binding	+	0.7811	78.11%
PPAR gamma	+	0.5302	53.02%
Honey bee toxicity	-	0.8408	84.08%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9946	99.46%

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	97.22%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.80%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.22%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.10%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.37%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.62%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.49%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	83.53%	95.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.26%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.76%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.39%	96.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.63%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.25%	92.62%

Plants that contains it

• Isodon phyllostachys

Cross-Links

• PubChem: 14564545
• LOTUS: LTS0253878
• wikiData: Q105019042