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
- 22257
- Core Entity Id
- 27923
- Source Entity Count
- 1
- Preferred Name
- Iridoid cpb-53-710-1
- Name En
- Pubchem Id
- 11462293
- Smiles Canonical
- CC1(CC(C2C1C(OC(C2)OC)OC)OC(=O)C3=CC=C(C=C3)O)O
- Molecular Formula
- C18H24O7
- Molecular Weight
- 352.3830
- Inchikey
- GXUQZHWWGWBNPT-GZHKEPGYSA-N
- Inchi
- InChI=1S/C18H24O7/c1-18(21)9-13(24-16(20)10-4-6-11(19)7-5-10)12-8-14(22-2)25-17(23-3)15(12)18/h4-7,12-15,17,19,21H,8-9H2,1-3H3/t12-,13+,14-,15+,17-,18-/m0/s1
- Isomeric Smiles
- C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@H](O[C@@H](C2)OC)OC)OC(=O)C3=CC=C(C=C3)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6700
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Iridoid CPB-53-710-1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Iridoid CPB-53-710-1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Iridoid cpb-53-710-1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Iridoid cpb-53-710-1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
褐色钟花树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HE SE ZHONG HUA SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Iridoid CPB-53-710-2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Iridoid cpb-53-710-2
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
褐色钟花树HE SE ZHONG HUA SHUIridoid CPB-53-710-2
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030288HBIN030289
Npass
NPC31444NPC246282
Tcmid
1114311144
Pub Chem
1146229311405465
Tcmbank
TCMBANKIN009491TCMBANKIN012290
Etcm Ingredient
Iridoid CPB-53-710-1Iridoid CPB-53-710-2
Itcmdb Generated
ITX-INGREDIENT-06C60F73123EITX-INGREDIENT-0B909C3FB656ITX-INGREDIENT-016C8AA978AAITX-INGREDIENT-484E6EB0C99D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H24O7/c1-18(21)9-13(24-16(20)10-4-6-11(19)7-5-10)12-8-14(22-2)25-17(23-3)15(12)18/h4-7,12-15,17,19,21H,8-9H2,1-3H3/t12-,13+,14-,15+,17-,18-/m0/s1
Mol Wt
352.383
Mol Log P
1.67
In Ch Ikey
GXUQZHWWGWBNPT-GZHKEPGYSA-N
Tcm Name
褐色钟花树
Tcm Name2
HE SE ZHONG HUA SHU
Mol2 Path
/TCM_database/2007_3d_all/11146.mol2
Reference
4473
Num Hdonors
2
Drug Likeness
0.796
Num Hacceptors
7
Isomeric Smiles
C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@H](O[C@@H](C2)OC)OC)OC(=O)C3=CC=C(C=C3)O)O
Canonical Smiles
CC1(CC(C2C1C(OC(C2)OC)OC)OC(=O)C3=CC=C(C=C3)O)O
Molecular Weight
350.170
Molecular Formula
C19H26O6
Molecular Formula
C18H24O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.158
Quantitative Estimate Of Drug Likeness（Qed）
0.793