CID 102004538

Details

• Internal ID: 1a4a11f3-4068-4557-9f1e-776662613677
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,4R,9S,10R,13R,14S,16R)-14,16-dihydroxy-5,5,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde
• InChI: InChI=1S/C20H32O3/c1-17(2)8-4-9-20(12-21)14(17)7-10-19-11-18(3,23)13(16(19)22)5-6-15(19)20/h12-16,22-23H,4-11H2,1-3H3/t13-,14-,15-,16-,18+,19+,20+/m1/s1
• InChI Key: HGSLTWCHZKTSMQ-OFCXZWIOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.32
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	+	0.5999	59.99%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5904	59.04%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8960	89.60%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.8749	87.49%
P-glycoprotein substrate	-	0.8828	88.28%
CYP3A4 substrate	+	0.6123	61.23%
CYP2C9 substrate	+	0.5969	59.69%
CYP2D6 substrate	-	0.7388	73.88%
CYP3A4 inhibition	-	0.9138	91.38%
CYP2C9 inhibition	+	0.5065	50.65%
CYP2C19 inhibition	-	0.8009	80.09%
CYP2D6 inhibition	-	0.9566	95.66%
CYP1A2 inhibition	-	0.7076	70.76%
CYP2C8 inhibition	-	0.6588	65.88%
CYP inhibitory promiscuity	-	0.9383	93.83%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6255	62.55%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.9614	96.14%
Skin irritation	+	0.5085	50.85%
Skin corrosion	-	0.9265	92.65%
Ames mutagenesis	-	0.6070	60.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6425	64.25%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5459	54.59%
skin sensitisation	-	0.7099	70.99%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5585	55.85%
Acute Oral Toxicity (c)	III	0.4829	48.29%
Estrogen receptor binding	+	0.8371	83.71%
Androgen receptor binding	+	0.6304	63.04%
Thyroid receptor binding	+	0.6947	69.47%
Glucocorticoid receptor binding	+	0.7123	71.23%
Aromatase binding	+	0.6355	63.55%
PPAR gamma	-	0.7014	70.14%
Honey bee toxicity	-	0.8839	88.39%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9436	94.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.82%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.28%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.85%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.02%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.81%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.75%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.38%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.85%	82.69%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.78%	89.34%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.75%	96.38%
CHEMBL1937	Q92769	Histone deacetylase 2	81.90%	94.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.28%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.01%	95.50%

Plants that contains it

• Isodon amethystoides
• Isodon excisus

Cross-Links

• PubChem: 102004538
• NPASS: NPC221157