Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23129
- Core Entity Id
- 28897
- Source Entity Count
- 1
- Preferred Name
- Ixerochinoside
- Name En
- Pubchem Id
- 11158258
- Smiles Canonical
- C=C1CC(C2C(C3C1CC(C3=C)OC4C(C(C(C(O4)COC(=O)CC5=CC=C(C=C5)O)O)O)O)OC(=O)C2=C)OC(=O)CC6=CC=C(C=C6)O
- Molecular Formula
- C37H40O13
- Molecular Weight
- 692.7140
- Inchikey
- HMUFZGUGGDDWBV-ITNUQCNVSA-N
- Inchi
- InChI=1S/C37H40O13/c1-17-12-26(47-29(41)14-21-6-10-23(39)11-7-21)31-19(3)36(45)50-35(31)30-18(2)25(15-24(17)30)48-37-34(44)33(43)32(42)27(49-37)16-46-28(40)13-20-4-8-22(38)9-5-20/h4-11,24-27,30-35,37-39,42-44H,1-3,12-16H2/t24-,25-,26+,27+,30-,31+,32+,33-,34+,35+,37+/m0/s1
- Isomeric Smiles
- C=C1C[C@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC5=CC=C(C=C5)O)O)O)O)OC(=O)C2=C)OC(=O)CC6=CC=C(C=C6)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7808
- Num H Donors
- 5
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ixerochinoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ixerochinoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ixerochinoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ixerochinoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
山苦荬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN KU MAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
China Ixeris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((2R,3S,4S,5R,6R)-6-(((3aR,4R,6aR,8S,9aR,9bR)-4-(2-(4-hydroxyphenyl)acetyl)oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-8-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((2R,3S,4S,5R,6R)-6-(((3aR,4R,6aR,8S,9aR,9bR)-4-(2-(4-hydroxyphenyl)acetyl)oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-8-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
853398-52-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
853398-52-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL455771
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL455771
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山苦荬SHAN KU MAIChina Ixeris((2R,3S,4S,5R,6R)-6-(((3aR,4R,6aR,8S,9aR,9bR)-4-(2-(4-hydroxyphenyl)acetyl)oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-8-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate853398-52-4CHEMBL455771
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031398
Npass
NPC120728
Tcmid
11800
Pub Chem
11158258
Tcmbank
TCMBANKIN048808
Etcm Ingredient
Ixerochinoside
Itcmdb Generated
ITX-INGREDIENT-2B99AFD817ED
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H40O13/c1-17-12-26(47-29(41)14-21-6-10-23(39)11-7-21)31-19(3)36(45)50-35(31)30-18(2)25(15-24(17)30)48-37-34(44)33(43)32(42)27(49-37)16-46-28(40)13-20-4-8-22(38)9-5-20/h4-11,24-27,30-35,37-39,42-44H,1-3,12-16H2/t24-,25-,26+,27+,30-,31+,32+,33-,34+,35+,37+/m0/s1
Mol Wt
692.7140000000002
Mol Log P
1.780799999999999
In Ch Ikey
HMUFZGUGGDDWBV-ITNUQCNVSA-N
Tcm Name
山苦荬
Tcm Name2
SHAN KU MAI
Mol2 Path
/TCM_database/2007_3d_all/11803.mol2
Reference
2527
Num Hdonors
5
Tcm Name En
China Ixeris
Drug Likeness
0.11
Num Hacceptors
13
Isomeric Smiles
C=C1C[C@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC5=CC=C(C=C5)O)O)O)O)OC(=O)C2=C)OC(=O)CC6=CC=C(C=C6)O
Canonical Smiles
C=C1CC(C2C(C3C1CC(C3=C)OC4C(C(C(C(O4)COC(=O)CC5=CC=C(C=C5)O)O)O)O)OC(=O)C2=C)OC(=O)CC6=CC=C(C=C6)O
Herb Alias Names
((2R,3S,4S,5R,6R)-6-(((3aR,4R,6aR,8S,9aR,9bR)-4-(2-(4-hydroxyphenyl)acetyl)oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-8-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate[(2R,3S,4S,5R,6R)-6-[[(3aR,4R,6aR,8S,9aR,9bR)-4-[2-(4-hydroxyphenyl)acetyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetateCHEMBL455771853398-52-4
Molecular Weight
692.250
Molecular Weight
692.7 g/mol
Molecular Formula
C37H40O13
Molecular Formula
C37H40O13
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.811
Quantitative Estimate Of Drug Likeness（Qed）
0.110