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
- 10737
- Core Entity Id
- 15096
- Source Entity Count
- 1
- Preferred Name
- Andrographolide-3-o-sulfate
- Name En
- Pubchem Id
- 21577852
- Smiles Canonical
- CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)OS(=O)(=O)O
- Molecular Formula
- C20H30O8S
- Molecular Weight
- 430.5190
- Inchikey
- APTFKQXRPMZTDS-OTESTREVSA-N
- Inchi
- InChI=1S/C20H30O8S/c1-12-4-7-16-19(2,14(12)6-5-13-15(22)10-27-18(13)23)9-8-17(20(16,3)11-21)28-29(24,25)26/h5,14-17,21-22H,1,4,6-11H2,2-3H3,(H,24,25,26)/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO)OS(=O)(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7897
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Andrographolide-3-O-sulfate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Andrographolide-3-o-sulfate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Andrographolide-3-o-sulfate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
人尿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
REN NIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Human Urine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
人尿REN NIAOHuman Urine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016022
Npass
NPC134459
Tcmid
1160
Pub Chem
21577852
Tcmbank
TCMBANKIN042072
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O8S/c1-12-4-7-16-19(2,14(12)6-5-13-15(22)10-27-18(13)23)9-8-17(20(16,3)11-21)28-29(24,25)26/h5,14-17,21-22H,1,4,6-11H2,2-3H3,(H,24,25,26)/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1
Mol Wt
430.5190000000001
Mol Log P
1.7897
In Ch Ikey
APTFKQXRPMZTDS-OTESTREVSA-N
Tcm Name
人尿
Tcm Name2
REN NIAO
Mol2 Path
/TCM_database/2007_3d_all/01160.mol2
Reference
4300
Num Hdonors
3
Tcm Name En
Human Urine
Drug Likeness
0.26
Num Hacceptors
7
Isomeric Smiles
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO)OS(=O)(=O)O
Canonical Smiles
CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)OS(=O)(=O)O
Molecular Formula
C20H30O8S
Num Rotatable Bonds
5