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
- 23303
- Core Entity Id
- 29086
- Source Entity Count
- 1
- Preferred Name
- Jugnaphthalenoside a
- Name En
- Pubchem Id
- 60149145
- Smiles Canonical
- C1=CC2=C3C(=CC(=C2C(=C1)O)OC4C(C(C(C(O4)CO)O)O)O)C5=C(C(=C(C=C5C(=O)O3)O)O)O
- Molecular Formula
- C23H20O12
- Molecular Weight
- 488.4010
- Inchikey
- QZMAMORONKZFIO-PQYCZKCXSA-N
- Inchi
- InChI=1S/C23H20O12/c24-6-13-17(28)19(30)20(31)23(34-13)33-12-5-8-14-9(4-11(26)16(27)18(14)29)22(32)35-21(8)7-2-1-3-10(25)15(7)12/h1-5,13,17,19-20,23-31H,6H2/t13-,17-,19+,20-,23-/m1/s1
- Isomeric Smiles
- C1=CC2=C3C(=CC(=C2C(=C1)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=C(C(=C(C=C5C(=O)O3)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1005
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.1100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Jugnaphthalenoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Jugnaphthalenoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jugnaphthalenoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031582
Npass
NPC109221
Tcmid
33354
Pub Chem
60149145
Tcmbank
TCMBANKIN004717
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H20O12/c24-6-13-17(28)19(30)20(31)23(34-13)33-12-5-8-14-9(4-11(26)16(27)18(14)29)22(32)35-21(8)7-2-1-3-10(25)15(7)12/h1-5,13,17,19-20,23-31H,6H2/t13-,17-,19+,20-,23-/m1/s1
Mol Wt
488.4010000000002
Smiles
C1=CC2=C3C(=CC(=C2C(=C1)O)OC4C(C(C(C(O4)CO)O)O)O)C5=C(C(=C(C=C5C(=O)O3)O)O)O
Mol Log P
0.100499999999999
In Ch Ikey
QZMAMORONKZFIO-PQYCZKCXSA-N
Num Hdonors
8
Drug Likeness
0.11
Num Hacceptors
12
Isomeric Smiles
C1=CC2=C3C(=CC(=C2C(=C1)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=C(C(=C(C=C5C(=O)O3)O)O)O
Canonical Smiles
C1=CC2=C3C(=CC(=C2C(=C1)O)OC4C(C(C(C(O4)CO)O)O)O)C5=C(C(=C(C=C5C(=O)O3)O)O)O
Molecular Weight
488.4 g/mol
Molecular Formula
C23H20O12
Molecular Formula
C23H20O12
Num Rotatable Bonds
3