2-[2,16-Dihydroxy-9-(hydroxymethyl)-5-methyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]acetaldehyde

Details

• Internal ID: 74dbfe8d-2ac6-456a-ae17-ebb251034eda
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 2-[2,16-dihydroxy-9-(hydroxymethyl)-5-methyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]acetaldehyde
• InChI: InChI=1S/C21H30O5/c1-12-13-4-5-14-20(11-23)7-3-6-19(2,8-9-22)15(20)10-16(24)21(14,17(12)25)18(13)26/h9,13-16,18,23-24,26H,1,3-8,10-11H2,2H3
• InChI Key: LNZGSCAHRLPKJP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₅
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.20932405 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9783	97.83%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.5383	53.83%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6463	64.63%
OATP2B1 inhibitior	-	0.8682	86.82%
OATP1B1 inhibitior	+	0.8356	83.56%
OATP1B3 inhibitior	+	0.9544	95.44%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5891	58.91%
BSEP inhibitior	-	0.5224	52.24%
P-glycoprotein inhibitior	-	0.8132	81.32%
P-glycoprotein substrate	-	0.7214	72.14%
CYP3A4 substrate	+	0.6360	63.60%
CYP2C9 substrate	-	0.8021	80.21%
CYP2D6 substrate	-	0.8404	84.04%
CYP3A4 inhibition	-	0.8777	87.77%
CYP2C9 inhibition	-	0.8192	81.92%
CYP2C19 inhibition	-	0.8909	89.09%
CYP2D6 inhibition	-	0.9277	92.77%
CYP1A2 inhibition	-	0.8981	89.81%
CYP2C8 inhibition	-	0.5884	58.84%
CYP inhibitory promiscuity	-	0.8919	89.19%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7114	71.14%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9477	94.77%
Skin irritation	-	0.5296	52.96%
Skin corrosion	-	0.9428	94.28%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4792	47.92%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5693	56.93%
skin sensitisation	-	0.8847	88.47%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	-	0.6316	63.16%
Acute Oral Toxicity (c)	III	0.6539	65.39%
Estrogen receptor binding	+	0.8284	82.84%
Androgen receptor binding	+	0.5459	54.59%
Thyroid receptor binding	+	0.6462	64.62%
Glucocorticoid receptor binding	+	0.8047	80.47%
Aromatase binding	+	0.7215	72.15%
PPAR gamma	-	0.5868	58.68%
Honey bee toxicity	-	0.8312	83.12%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9908	99.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.66%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.09%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.72%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.92%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.63%	96.61%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.81%	93.00%
CHEMBL2581	P07339	Cathepsin D	87.02%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.89%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.92%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.75%	95.89%
CHEMBL3012	Q13946	Phosphodiesterase 7A	82.56%	99.29%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.41%	90.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.11%	96.09%

Plants that contains it

• Isodon weisiensis

Cross-Links

• PubChem: 162968582
• LOTUS: LTS0209600
• wikiData: Q105154587