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
- 32691
- Core Entity Id
- 39529
- Source Entity Count
- 1
- Preferred Name
- Saussureoside a
- Name En
- Pubchem Id
- 11582143
- Smiles Canonical
- CC(=O)C=CC12C(CC(C(C1(O2)C)OC3C(C(C(C(O3)CO)O)O)O)O)(C)C
- Molecular Formula
- C19H30O9
- Molecular Weight
- 402.4400
- Inchikey
- NKMTZHWTSVILKU-LMXKRYQVSA-N
- Inchi
- InChI=1S/C19H30O9/c1-9(21)5-6-19-17(2,3)7-10(22)15(18(19,4)28-19)27-16-14(25)13(24)12(23)11(8-20)26-16/h5-6,10-16,20,22-25H,7-8H2,1-4H3/b6-5+/t10-,11+,12+,13-,14+,15-,16-,18-,19+/m0/s1
- Isomeric Smiles
- CC(=O)/C=C/[C@@]12[C@@](O1)([C@H]([C@H](CC2(C)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- -1.3648
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Saussureoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Saussureoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Saussureoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saussureoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
水木雪莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUI MU XUE LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medusa Saussurea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
水木雪莲SHUI MU XUE LIANMedusa Saussurea
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043245
Tcmid
19410
Pub Chem
11582143
Tcmbank
TCMBANKIN049140
Etcm Ingredient
Saussureoside A
Itcmdb Generated
ITX-INGREDIENT-3CF1724C1D65
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H30O9/c1-9(21)5-6-19-17(2,3)7-10(22)15(18(19,4)28-19)27-16-14(25)13(24)12(23)11(8-20)26-16/h5-6,10-16,20,22-25H,7-8H2,1-4H3/b6-5+/t10-,11+,12+,13-,14+,15-,16-,18-,19+/m0/s1
Mol Wt
402.4400000000001
Mol Log P
-1.364799999999999
In Ch Ikey
NKMTZHWTSVILKU-LMXKRYQVSA-N
Tcm Name
水木雪莲
Tcm Name2
SHUI MU XUE LIAN
Mol2 Path
/TCM_database/2007_3d_all/19425.mol2
Reference
4530
Num Hdonors
5
Tcm Name En
Medusa Saussurea
Drug Likeness
0.277
Num Hacceptors
9
Isomeric Smiles
CC(=O)/C=C/[C@@]12[C@@](O1)([C@H]([C@H](CC2(C)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C
Canonical Smiles
CC(=O)C=CC12C(CC(C(C1(O2)C)OC3C(C(C(C(O3)CO)O)O)O)O)(C)C
Molecular Weight
402.190
Molecular Formula
C19H30O9
Molecular Formula
C19H30O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.302
Quantitative Estimate Of Drug Likeness（Qed）
0.277