(2,12,16-Trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate

Details

• Internal ID: a0bc0c97-e85b-42eb-b004-53118b00193c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (2,12,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
• InChI: InChI=1S/C22H32O6/c1-10-17-12(24)8-14-21(5)7-6-16(28-11(2)23)20(3,4)13(21)9-15(25)22(14,18(10)26)19(17)27/h12-17,19,24-25,27H,1,6-9H2,2-5H3
• InChI Key: NDIYYMUEZOALQL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₆
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.21988874 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.61
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9741	97.41%
Caco-2	-	0.7420	74.20%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6752	67.52%
OATP2B1 inhibitior	-	0.8626	86.26%
OATP1B1 inhibitior	+	0.8740	87.40%
OATP1B3 inhibitior	-	0.3529	35.29%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9034	90.34%
P-glycoprotein inhibitior	-	0.6455	64.55%
P-glycoprotein substrate	-	0.7590	75.90%
CYP3A4 substrate	+	0.6845	68.45%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.8731	87.31%
CYP3A4 inhibition	-	0.7532	75.32%
CYP2C9 inhibition	-	0.6743	67.43%
CYP2C19 inhibition	-	0.8528	85.28%
CYP2D6 inhibition	-	0.9487	94.87%
CYP1A2 inhibition	-	0.7450	74.50%
CYP2C8 inhibition	-	0.7250	72.50%
CYP inhibitory promiscuity	-	0.9046	90.46%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6583	65.83%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9186	91.86%
Skin irritation	+	0.6059	60.59%
Skin corrosion	-	0.9369	93.69%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6596	65.96%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.6801	68.01%
skin sensitisation	-	0.7158	71.58%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	+	0.5948	59.48%
Acute Oral Toxicity (c)	I	0.7054	70.54%
Estrogen receptor binding	+	0.7467	74.67%
Androgen receptor binding	+	0.5731	57.31%
Thyroid receptor binding	+	0.6476	64.76%
Glucocorticoid receptor binding	+	0.6753	67.53%
Aromatase binding	+	0.6677	66.77%
PPAR gamma	+	0.5739	57.39%
Honey bee toxicity	-	0.6817	68.17%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.77%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.04%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	90.35%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.97%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.48%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.12%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.81%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.72%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.36%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.10%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.66%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.57%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.80%	92.94%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.96%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.45%	89.00%

Plants that contains it

• Isodon pharicus

Cross-Links

• PubChem: 162991676
• LOTUS: LTS0252947
• wikiData: Q105177565