Heteroclitin G

Details

• Internal ID: 76772f50-8dd4-4736-aa07-e5d94acb49f1
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (1S,11S,12R,13R)-11-hydroxy-3,17,18-trimethoxy-12,13-dimethyl-5,7-dioxapentacyclo[10.7.0.01,15.02,10.04,8]nonadeca-2,4(8),9,15,17-pentaen-19-one
• SMILES (Canonical): CC1CC2=CC(=C(C(=O)C23C1(C(C4=CC5=C(C(=C34)OC)OCO5)O)C)OC)OC
• SMILES (Isomeric): C[C@@H]1CC2=CC(=C(C(=O)[C@]23[C@@]1([C@H](C4=CC5=C(C(=C34)OC)OCO5)O)C)OC)OC
• InChI: InChI=1S/C22H24O7/c1-10-6-11-7-13(25-3)17(26-4)20(24)22(11)15-12(19(23)21(10,22)2)8-14-16(18(15)27-5)29-9-28-14/h7-8,10,19,23H,6,9H2,1-5H3/t10-,19+,21+,22+/m1/s1
• InChI Key: ZIWBGKHKHFLTJE-FDTHIAJZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₇
• Molecular Weight: 400.40 g/mol
• Exact Mass: 400.15220310 g/mol
• Topological Polar Surface Area (TPSA): 83.40 Ų
• XlogP: 2.20

Synonyms

• 144027-74-7
• (1S,11S,12R,13R)-11-hydroxy-3,17,18-trimethoxy-12,13-dimethyl-5,7-dioxapentacyclo[10.7.0.01,15.02,10.04,8]nonadeca-2,4(8),9,15,17-pentaen-19-one
• (1S,11S,12R,13R)-11-hydroxy-3,17,18-trimethoxy-12,13-dimethyl-5,7-dioxapentacyclo(10.7.0.01,15.02,10.04,8)nonadeca-2,4(8),9,15,17-pentaen-19-one
• RefChem:145841
• HeteroclitinG
• orb1296921
• AKOS040763781
• EBC-617108
• TS-10186
• G89145
• (1S,11S,12R,13R)-11-hydroxy-3,17,18-trimethoxy-12,13-dimethyl-5,7-dioxapentacyclo[10.7.0.0^{1,15}.0^{2,10}.0^{4,8}]nonadeca-2,4(8),9,15,17-pentaen-19-one
• (6R,6aR,7S,12bS)-5,6,6a,7-Tetrahydro-7-hydroxy-2,3,12-trimethoxy-6,6a-dimethyl-1H-indeno[7 inverted exclamation markaa,1 inverted exclamation marka:1,2]indeno[5,6-d][1,3]dioxol-1-one
• (6R,6aR,7S,12bS)-5,6,6a,7-Tetrahydro-7-hydroxy-2,3,12-trimethoxy-6,6a-dimethyl-1H-indeno[7'a,1':1,2]indeno[5,6-d][1,3]dioxol-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.29%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.27%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.39%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.56%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.71%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	94.67%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.23%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.94%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.56%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.80%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.73%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.25%	92.62%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.17%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.69%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.65%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.88%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.19%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	83.05%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.73%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.33%	82.38%
CHEMBL2535	P11166	Glucose transporter	80.40%	98.75%

Plants that contains it

• Kadsura angustifolia
• Kadsura heteroclita

Cross-Links

• PubChem: 154496731
• LOTUS: LTS0123600
• wikiData: Q105377594