Ichangin

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	bfd77d88-3882-4924-b43f-fa67e9281c03
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name	(1R,2R,4'S,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-4'-hydroxy-5-(2-hydroxypropan-2-yl)-2,10-dimethylspiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-2',3,13-trione
SMILES (Canonical)	CC12CCC3C(C14C(O4)C(=O)OC2C5=COC=C5)(C(=O)CC(C36COC(=O)CC6O)C(C)(C)O)C
SMILES (Isomeric)	C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@H]([C@@]36COC(=O)C[C@@H]6O)C(C)(C)O)C
InChI	InChI=1S/C26H32O9/c1-22(2,31)15-9-16(27)24(4)14(25(15)12-33-18(29)10-17(25)28)5-7-23(3)19(13-6-8-32-11-13)34-21(30)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1
InChI Key	GNNAZOFNKOMONV-MSGMIQHVSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₆H₃₂O₉
Molecular Weight	488.50 g/mol
Exact Mass	488.20463259 g/mol
Topological Polar Surface Area (TPSA)	136.00 Å²
XlogP	0.80
Atomic LogP (AlogP)	2.09
H-Bond Acceptor	9
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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10171-61-6

C08768

AC1L9BOP

CHEBI:5860

DTXSID30331632

Q27106915

(1R,2R,4'S,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-4'-hydroxy-5-(2-hydroxypropan-2-yl)-2,10-dimethylspiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-2',3,13-trione

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	+	0.9594	95.94%
Caco-2	-	0.7540	75.40%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8034	80.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.6894	68.94%
OATP1B3 inhibitior	+	0.8066	80.66%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8152	81.52%
BSEP inhibitior	+	0.8508	85.08%
P-glycoprotein inhibitior	-	0.4436	44.36%
P-glycoprotein substrate	+	0.5524	55.24%
CYP3A4 substrate	+	0.6816	68.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8258	82.58%
CYP3A4 inhibition	+	0.6305	63.05%
CYP2C9 inhibition	-	0.7763	77.63%
CYP2C19 inhibition	-	0.8480	84.80%
CYP2D6 inhibition	-	0.9447	94.47%
CYP1A2 inhibition	-	0.8477	84.77%
CYP2C8 inhibition	+	0.6451	64.51%
CYP inhibitory promiscuity	-	0.9684	96.84%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5545	55.45%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.7639	76.39%
Skin irritation	-	0.6931	69.31%
Skin corrosion	-	0.9262	92.62%
Ames mutagenesis	-	0.6428	64.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.7331	73.31%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8881	88.81%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.5314	53.14%
Acute Oral Toxicity (c)	I	0.5069	50.69%
Estrogen receptor binding	+	0.8467	84.67%
Androgen receptor binding	+	0.8271	82.71%
Thyroid receptor binding	+	0.5871	58.71%
Glucocorticoid receptor binding	+	0.8268	82.68%
Aromatase binding	+	0.8302	83.02%
PPAR gamma	+	0.6399	63.99%
Honey bee toxicity	-	0.8225	82.25%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9846	98.46%

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	96.25%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.49%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.03%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.82%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.65%	97.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	91.63%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.59%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.34%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.76%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.70%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.54%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.11%	94.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.03%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.50%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.31%	86.33%
CHEMBL1902	P62942	FK506-binding protein 1A	84.58%	97.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.03%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.47%	82.69%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.71%	100.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.61%	96.39%
CHEMBL3524	P56524	Histone deacetylase 4	80.47%	92.97%

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.

Raputiarana heptaphylla