Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13869
- Core Entity Id
- 18584
- Source Entity Count
- 1
- Preferred Name
- Cassiaoccidentalin c
- Name En
- Pubchem Id
- 101010556
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2=O)O)C)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O
- Molecular Formula
- C28H30O14
- Molecular Weight
- 590.5340
- Inchikey
- CIQAFMGHGPCUFZ-WEMDXCSNSA-N
- Inchi
- InChI=1S/C28H30O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-16(41-17)11-4-5-15(38-3)12(29)6-11/h4-10,20-21,23,25-29,31-35,37H,1-3H3/t9?,10?,20-,21+,23?,25-,26-,27?,28-/m0/s1
- Isomeric Smiles
- CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@@H](OC([C@H](C2=O)O)C)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1879
- Num H Donors
- 7
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cassiaoccidentalin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cassiaoccidentalin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cassiaoccidentalin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cassiaoccidentalin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
望江南
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WANG JIANG NAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coffee Senna
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
6-C-(6-Deoxy-ribo-hexos-3-ulosyl)diomestin 2''-O-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-C-(6-Deoxy-ribo-hexos-3-ulosyl)diomestin 2''-O-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12110808
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12110808
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
望江南WANG JIANG NANCoffee Senna6-C-(6-Deoxy-ribo-hexos-3-ulosyl)diomestin 2''-O-rhamnosideLMPK12110808
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019874
Npass
NPC11226
Tcmid
3283
Pub Chem
10101055644258219
Tcmbank
TCMBANKIN039728
Etcm Ingredient
Cassiaoccidentalin C
Itcmdb Generated
ITX-INGREDIENT-65D1360CF542
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H30O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-16(41-17)11-4-5-15(38-3)12(29)6-11/h4-10,20-21,23,25-29,31-35,37H,1-3H3/t9?,10?,20-,21+,23?,25-,26-,27?,28-/m0/s1
Mol Wt
590.5340000000006
Mol Log P
0.1878999999999996
In Ch Ikey
CIQAFMGHGPCUFZ-WEMDXCSNSA-N
Tcm Name
望江南
Tcm Name2
WANG JIANG NAN
Mol2 Path
/TCM_database/2007_3d_all/03283.mol2
Reference
2400
Num Hdonors
7
Tcm Name En
Coffee Senna
Drug Likeness
0.211
Num Hacceptors
14
Isomeric Smiles
CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@@H](OC([C@H](C2=O)O)C)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2=O)O)C)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O
Herb Alias Names
6-C-(6-Deoxy-ribo-hexos-3-ulosyl)diomestin 2''-O-rhamnosideLMPK12110808
Molecular Weight
590.160
Molecular Weight
590.5 g/mol
Molecular Formula
C28H30O14
Molecular Formula
C28H30O14
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.121
Quantitative Estimate Of Drug Likeness（Qed）
0.211