Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14375
- Core Entity Id
- 19146
- Source Entity Count
- 1
- Preferred Name
- Chrysophanol-1-beta-gentiobioside
- Name En
- Pubchem Id
- 11968351
- Smiles Canonical
- c1(C([H])([H])[H])c([H])c(C(=O)c(c([H])c([H])c([H])c2O[H])c2C3=O)c3c(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H] )(O[H])[C@@]([H])(C([H])([H])O[H])O5)O4)c1[H]
- Molecular Formula
- C27H30O14
- Molecular Weight
- 578.5230
- Inchikey
- FKODDFZWQVWOAW-ZTXCPMSCSA-N
- Inchi
- InChI=1S/C27H30O14/c1-9-5-11-17(21(33)16-10(18(11)30)3-2-4-12(16)29)13(6-9)39-27-25(37)23(35)20(32)15(41-27)8-38-26-24(36)22(34)19(31)14(7-28)40-26/h2-6,14-15,19-20,22-29,31-32,34-37H,7-8H2,1H3/t14-,15?,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1
- Isomeric Smiles
- CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H](C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C(=O)C5=C(C2=O)C=CC=C5O
- Cas Id
- Ob Score
- Mol Logp
- -2.5211
- Num H Donors
- 8
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chrysophanol-1-beta-gentiobioside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chrysophanol-1-beta-gentiobioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chrysophanol-1-beta-gentiobioside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chrysophanol-1-beta-gentiobioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
决明子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUE MING ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sickle Senna Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
决明子JUE MING ZISickle Senna Seed
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020480
Npass
NPC146749
Tcmid
307763617
Sym Map
SMIT14662
Pub Chem
11968351
Tcmbank
TCMBANKIN000571
Etcm Ingredient
Chrysophanol-1-beta-gentiobioside
Itcmdb Generated
ITX-INGREDIENT-B02C52103FE4ITX-INGREDIENT-C04E8F3B48CF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H30O14/c1-9-5-11-17(21(33)16-10(18(11)30)3-2-4-12(16)29)13(6-9)39-27-25(37)23(35)20(32)15(41-27)8-38-26-24(36)22(34)19(31)14(7-28)40-26/h2-6,14-15,19-20,22-29,31-32,34-37H,7-8H2,1H3/t14-,15?,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1
Mol Wt
578.5230000000004
Smiles
c1(C([H])([H])[H])c([H])c(C(=O)c(c([H])c([H])c([H])c2O[H])c2C3=O)c3c(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H]
)(O[H])[C@@]([H])(C([H])([H])O[H])O5)O4)c1[H]
Mol Log P
-2.521079999999998
In Ch Ikey
FKODDFZWQVWOAW-ZTXCPMSCSA-N
Tcm Name
决明子
Tcm Name2
JUE MING ZI
Mol2 Path
/TCM_database/2003_3d_all/1390.mol2
Reference
2
Num Hdonors
8
Tcm Name En
Sickle Senna Seed
Drug Likeness
0.151
Num Hacceptors
14
Isomeric Smiles
CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H](C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C(=O)C5=C(C2=O)C=CC=C5O
Canonical Smiles
CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C(=O)C5=C(C2=O)C=CC=C5O
Molecular Weight
578.160
Molecular Formula
C27H30O14
Molecular Formula
C27H30O14
Molecular Formula
C27H30O14
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.151