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
- 23304
- Core Entity Id
- 29087
- Source Entity Count
- 1
- Preferred Name
- Jugnaphthalenoside b
- Name En
- Pubchem Id
- 60149220
- Smiles Canonical
- CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C4C(=C5C(=C3)C6=C(C(=C(C=C6C(=O)O5)O)O)O)C=CC=C4O)O)O)O)O)O)O
- Molecular Formula
- C29H30O16
- Molecular Weight
- 634.5430
- Inchikey
- DCGNSAHTLCWSJS-RBKVSZQXSA-N
- Inchi
- InChI=1S/C29H30O16/c1-8-18(32)22(36)24(38)28(42-8)41-7-15-20(34)23(37)25(39)29(44-15)43-14-6-10-16-11(5-13(31)19(33)21(16)35)27(40)45-26(10)9-3-2-4-12(30)17(9)14/h2-6,8,15,18,20,22-25,28-39H,7H2,1H3/t8-,15+,18-,20+,22+,23-,24+,25+,28+,29+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C4C(=C5C(=C3)C6=C(C(=C(C=C6C(=O)O5)O)O)O)C=CC=C4O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.0477
- Num H Donors
- 10
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.0710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Jugnaphthalenoside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Jugnaphthalenoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jugnaphthalenoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031583
Npass
NPC223727
Tcmid
36398
Pub Chem
60149220
Tcmbank
TCMBANKIN033350
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H30O16/c1-8-18(32)22(36)24(38)28(42-8)41-7-15-20(34)23(37)25(39)29(44-15)43-14-6-10-16-11(5-13(31)19(33)21(16)35)27(40)45-26(10)9-3-2-4-12(30)17(9)14/h2-6,8,15,18,20,22-25,28-39H,7H2,1H3/t8-,15+,18-,20+,22+,23-,24+,25+,28+,29+/m0/s1
Mol Wt
634.5430000000007
Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C4C(=C5C(=C3)C6=C(C(=C(C=C6C(=O)O5)O)O)O)C=CC=C4O)O)O)O)O)O)O
Mol Log P
-1.0477
In Ch Ikey
DCGNSAHTLCWSJS-RBKVSZQXSA-N
Num Hdonors
10
Drug Likeness
0.071
Num Hacceptors
16
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C4C(=C5C(=C3)C6=C(C(=C(C=C6C(=O)O5)O)O)O)C=CC=C4O)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C4C(=C5C(=C3)C6=C(C(=C(C=C6C(=O)O5)O)O)O)C=CC=C4O)O)O)O)O)O)O
Molecular Weight
634.5 g/mol
Molecular Formula
C29H30O16
Molecular Formula
C29H30O16
Num Rotatable Bonds
5