rabdokunmin C

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	4e47de89-505a-43cb-b40d-61b1fec6104b
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name	(1R,2R,4S,5S,9R,10S,12S,13R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILES (Canonical)	CC1(CCCC2(C1CC(C34C2CC(C(C3O)C(=C)C4=O)O)O)C)CO
SMILES (Isomeric)	C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)C)CO
InChI	InChI=1S/C20H30O5/c1-10-15-11(22)7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(23)20(13,16(10)24)17(15)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15+,17+,18+,19+,20-/m0/s1
InChI Key	LHIPFIWSRZRQBF-CQUQCLBPSA-N
Popularity	4 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	1.00
Atomic LogP (AlogP)	1.04
H-Bond Acceptor	5
H-Bond Donor	4
Rotatable Bonds	1

Synonyms

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CHEMBL511464

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	+	0.9847	98.47%
Caco-2	-	0.5777	57.77%
Blood Brain Barrier	+	0.6738	67.38%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5657	56.57%
OATP2B1 inhibitior	-	0.8616	86.16%
OATP1B1 inhibitior	+	0.8571	85.71%
OATP1B3 inhibitior	+	0.9400	94.00%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5308	53.08%
BSEP inhibitior	-	0.8104	81.04%
P-glycoprotein inhibitior	-	0.8181	81.81%
P-glycoprotein substrate	-	0.7724	77.24%
CYP3A4 substrate	+	0.6009	60.09%
CYP2C9 substrate	-	0.8155	81.55%
CYP2D6 substrate	-	0.8081	80.81%
CYP3A4 inhibition	-	0.8801	88.01%
CYP2C9 inhibition	-	0.8028	80.28%
CYP2C19 inhibition	-	0.8769	87.69%
CYP2D6 inhibition	-	0.9284	92.84%
CYP1A2 inhibition	-	0.8833	88.33%
CYP2C8 inhibition	-	0.8401	84.01%
CYP inhibitory promiscuity	-	0.8594	85.94%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7035	70.35%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.9212	92.12%
Skin irritation	-	0.5366	53.66%
Skin corrosion	-	0.9497	94.97%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5856	58.56%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6167	61.67%
skin sensitisation	-	0.8668	86.68%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.4756	47.56%
Acute Oral Toxicity (c)	III	0.5655	56.55%
Estrogen receptor binding	+	0.8410	84.10%
Androgen receptor binding	+	0.5825	58.25%
Thyroid receptor binding	+	0.6953	69.53%
Glucocorticoid receptor binding	+	0.7683	76.83%
Aromatase binding	+	0.7447	74.47%
PPAR gamma	+	0.5247	52.47%
Honey bee toxicity	-	0.8345	83.45%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9891	98.91%

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.77%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.65%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.05%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.94%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.36%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.60%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.03%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.21%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.19%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.68%	90.08%
CHEMBL1937	Q92769	Histone deacetylase 2	80.56%	94.75%

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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