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
- 20248
- Core Entity Id
- 25686
- Source Entity Count
- 1
- Preferred Name
- Glabcensin u
- Name En
- Pubchem Id
- 91183265
- Smiles Canonical
- CC(C)(C)OC(=O)NC(CNC(=O)C(C1=CC=CC=C1)Cl)C(=O)N2CCCC2C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4
- Molecular Formula
- C30H40ClN5O8S
- Molecular Weight
- 666.1970
- Inchikey
- AFVQQDJEPUOQRQ-KYIZPIPFSA-N
- Inchi
- InChI=1S/C30H40ClN5O8S/c1-5-19-16-30(19,27(40)35-45(42,43)20-13-14-20)34-24(37)22-12-9-15-36(22)26(39)21(33-28(41)44-29(2,3)4)17-32-25(38)23(31)18-10-7-6-8-11-18/h5-8,10-11,19-23H,1,9,12-17H2,2-4H3,(H,32,38)(H,33,41)(H,34,37)(H,35,40)/t19-,21+,22+,23?,30-/m1/s1
- Isomeric Smiles
- CC(C)(C)OC(=O)N[C@@H](CNC(=O)C(C1=CC=CC=C1)Cl)C(=O)N2CCC[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4
- Cas Id
- Ob Score
- Mol Logp
- 1.6363
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glabcensin U
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glabcensin u
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glabcensin u
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
毛梗狭叶香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO GENG XIA YE XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hairstalk Narrowleaf Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毛梗狭叶香茶菜MAO GENG XIA YE XIANG CHA CAIHairstalk Narrowleaf Rabdosia*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027837
Tcmid
8481
Pub Chem
91183265
Tcmbank
TCMBANKIN050471
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H40ClN5O8S/c1-5-19-16-30(19,27(40)35-45(42,43)20-13-14-20)34-24(37)22-12-9-15-36(22)26(39)21(33-28(41)44-29(2,3)4)17-32-25(38)23(31)18-10-7-6-8-11-18/h5-8,10-11,19-23H,1,9,12-17H2,2-4H3,(H,32,38)(H,33,41)(H,34,37)(H,35,40)/t19-,21+,22+,23?,30-/m1/s1
Mol Wt
666.1970000000001
Mol Log P
1.636300000000002
In Ch Ikey
AFVQQDJEPUOQRQ-KYIZPIPFSA-N
Tcm Name
毛梗狭叶香茶菜
Tcm Name2
MAO GENG XIA YE XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/08482.mol2
Reference
4067
Num Hdonors
4
Tcm Name En
Hairstalk Narrowleaf Rabdosia*
Drug Likeness
0.192
Num Hacceptors
8
Isomeric Smiles
CC(C)(C)OC(=O)N[C@@H](CNC(=O)C(C1=CC=CC=C1)Cl)C(=O)N2CCC[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4
Canonical Smiles
CC(C)(C)OC(=O)NC(CNC(=O)C(C1=CC=CC=C1)Cl)C(=O)N2CCCC2C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4
Molecular Formula
C30H40ClN5O8S
Num Rotatable Bonds
12