Weisiensin A

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	7fda58f3-0dc1-4a12-bf27-705c3f19f26b
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name	[(2R,4R,6S,11S)-2,8-diacetyloxy-3,6-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILES (Canonical)	CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(C3OC(=O)C)O)(C)C)O)OC(=O)C)C)C(=O)C2=C
SMILES (Isomeric)	CC(=O)O[C@H]1CC2CC3(C1C4([C@H](C([C@@H]3OC(=O)C)O)C([C@H](CC4OC(=O)C)O)(C)C)C)C(=O)C2=C
InChI	InChI=1S/C26H36O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-21,23,30-31H,1,8-10H2,2-7H3/t15?,16-,17-,18?,19?,20?,21+,23-,25?,26?/m0/s1
InChI Key	QTLPNFQMZWBMDF-QWOINNSUSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₂₆H₃₆O₉
Molecular Weight	492.60 g/mol
Exact Mass	492.23593272 g/mol
Topological Polar Surface Area (TPSA)	136.00 Å²
XlogP	1.60
Atomic LogP (AlogP)	1.72
H-Bond Acceptor	9
H-Bond Donor	2
Rotatable Bonds	3

Synonyms

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NSC658829

119763-89-2

DTXSID80923102

NSC-658829

NCI60_020684

3,6-Dihydroxy-15-oxokaur-16-ene-1,7,11-triyl triacetate

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	+	0.9854	98.54%
Caco-2	-	0.7031	70.31%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6967	69.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9053	90.53%
OATP1B3 inhibitior	+	0.8350	83.50%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5920	59.20%
P-glycoprotein inhibitior	+	0.5796	57.96%
P-glycoprotein substrate	-	0.7002	70.02%
CYP3A4 substrate	+	0.6551	65.51%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.8731	87.31%
CYP3A4 inhibition	-	0.7792	77.92%
CYP2C9 inhibition	-	0.8476	84.76%
CYP2C19 inhibition	-	0.7946	79.46%
CYP2D6 inhibition	-	0.9242	92.42%
CYP1A2 inhibition	-	0.8220	82.20%
CYP2C8 inhibition	-	0.5790	57.90%
CYP inhibitory promiscuity	-	0.9085	90.85%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5998	59.98%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9011	90.11%
Skin irritation	+	0.5052	50.52%
Skin corrosion	-	0.9332	93.32%
Ames mutagenesis	-	0.6278	62.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5561	55.61%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.5292	52.92%
skin sensitisation	-	0.6217	62.17%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.7718	77.18%
Acute Oral Toxicity (c)	I	0.4788	47.88%
Estrogen receptor binding	+	0.7852	78.52%
Androgen receptor binding	+	0.6221	62.21%
Thyroid receptor binding	-	0.5099	50.99%
Glucocorticoid receptor binding	+	0.7193	71.93%
Aromatase binding	+	0.6495	64.95%
PPAR gamma	+	0.7166	71.66%
Honey bee toxicity	-	0.6540	65.40%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9947	99.47%

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.57%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.05%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.95%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.05%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	88.56%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.65%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.77%	98.95%
CHEMBL259	P32245	Melanocortin receptor 4	85.83%	95.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.68%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.52%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.13%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.66%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.49%	91.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.32%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.12%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.04%	100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.