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
- 26876
- Core Entity Id
- 33065
- Source Entity Count
- 1
- Preferred Name
- Mussaendoside m
- Name En
- Pubchem Id
- 54728504
- Smiles Canonical
- CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O
- Molecular Formula
- C22H26N2O9
- Molecular Weight
- 462.4550
- Inchikey
- FZKWRPSUNUOXKJ-RQASLAIISA-N
- Inchi
- InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31);1H2/t7-,10+,14-,15+,17-,22+;/m0./s1
- Isomeric Smiles
- C[C@@H]1[C@H]2[C@@H]([C@@H]3[C@H](C(=O)C(=C([C@@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O
- Cas Id
- Ob Score
- Mol Logp
- -1.3289
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mussaendoside m
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mussaendoside m
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mussaendoside M
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AKOS015895559
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015895559
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AKOS015895559
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036024
Tcmid
39932
Pub Chem
54728504
Tcmbank
TCMBANKIN003249
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31);1H2/t7-,10+,14-,15+,17-,22+;/m0./s1
Mol Wt
462.4550000000002
Smiles
CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O
Mol Log P
-1.328899999999998
In Ch Ikey
FZKWRPSUNUOXKJ-RQASLAIISA-N
Num Hdonors
6
Drug Likeness
0.287
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1[C@H]2[C@@H]([C@@H]3[C@H](C(=O)C(=C([C@@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O
Canonical Smiles
CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O
Herb Alias Names
AKOS015895559
Molecular Formula
C22H26N2O9
Molecular Formula
C22H26N2O9
Num Rotatable Bonds
2