CID 3819

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	62f34bba-7887-4f5b-967a-dd0f960621ea
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name	2,8,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILES (Canonical)	CC1(CCC(C2(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)CO)O)C
SMILES (Isomeric)	CC1(CCC(C2(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)CO)O)C
InChI	InChI=1S/C20H30O5/c1-10-11-4-5-12-19(9-21)13(18(2,3)7-6-14(19)22)8-15(23)20(12,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3
InChI Key	WHSUEVLJUHPROF-UHFFFAOYSA-N
Popularity	16 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₃₀O₅
Molecular Weight	350.40 g/mol
Exact Mass	350.20932405 g/mol
Topological Polar Surface Area (TPSA)	98.00 Å²
XlogP	1.40
Atomic LogP (AlogP)	1.04
H-Bond Acceptor	5
H-Bond Donor	4
Rotatable Bonds	1

Synonyms

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2,8,16-Trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

73981-34-7

AKOS037514711

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9869	98.69%
Caco-2	-	0.5173	51.73%
Blood Brain Barrier	+	0.6238	62.38%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6383	63.83%
OATP2B1 inhibitior	-	0.8624	86.24%
OATP1B1 inhibitior	+	0.8918	89.18%
OATP1B3 inhibitior	+	0.9094	90.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5009	50.09%
BSEP inhibitior	-	0.7548	75.48%
P-glycoprotein inhibitior	-	0.8144	81.44%
P-glycoprotein substrate	-	0.8439	84.39%
CYP3A4 substrate	+	0.6379	63.79%
CYP2C9 substrate	-	0.8155	81.55%
CYP2D6 substrate	-	0.8081	80.81%
CYP3A4 inhibition	-	0.9040	90.40%
CYP2C9 inhibition	-	0.7335	73.35%
CYP2C19 inhibition	-	0.8732	87.32%
CYP2D6 inhibition	-	0.9254	92.54%
CYP1A2 inhibition	-	0.8840	88.40%
CYP2C8 inhibition	-	0.7873	78.73%
CYP inhibitory promiscuity	-	0.8281	82.81%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7079	70.79%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.8109	81.09%
Skin irritation	-	0.5756	57.56%
Skin corrosion	-	0.9471	94.71%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6533	65.33%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5557	55.57%
skin sensitisation	-	0.8229	82.29%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.5581	55.81%
Acute Oral Toxicity (c)	III	0.4816	48.16%
Estrogen receptor binding	+	0.8223	82.23%
Androgen receptor binding	+	0.5801	58.01%
Thyroid receptor binding	+	0.7094	70.94%
Glucocorticoid receptor binding	+	0.8576	85.76%
Aromatase binding	+	0.6623	66.23%
PPAR gamma	-	0.5810	58.10%
Honey bee toxicity	-	0.8412	84.12%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9919	99.19%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.85%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.20%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.59%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.94%	96.61%
CHEMBL2581	P07339	Cathepsin D	88.44%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.26%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.67%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.10%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.92%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.41%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.27%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.80%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.24%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.06%	82.69%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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