Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24083
- Core Entity Id
- 29953
- Source Entity Count
- 1
- Preferred Name
- Laciniatoside ii
- Name En
- Pubchem Id
- 122228275
- Smiles Canonical
- CC1C(CC2C1COC(=O)C2)OC(=O)C3=COC(C(C3CC(O)O)C=C)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C25H36O13
- Molecular Weight
- 544.5500
- Inchikey
- SYONVQLFUNWHIL-KDDVAHPFSA-N
- Inchi
- InChI=1S/C25H36O13/c1-3-12-13(6-18(27)28)15(23(33)36-16-4-11-5-19(29)34-8-14(11)10(16)2)9-35-24(12)38-25-22(32)21(31)20(30)17(7-26)37-25/h3,9-14,16-18,20-22,24-28,30-32H,1,4-8H2,2H3/t10-,11-,12-,13+,14-,16+,17-,20-,21+,22-,24+,25+/m1/s1
- Isomeric Smiles
- C[C@H]1[C@H](C[C@H]2[C@@H]1COC(=O)C2)OC(=O)C3=CO[C@H]([C@@H]([C@@H]3CC(O)O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.7068
- Num H Donors
- 6
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Laciniatoside ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Laciniatoside ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
laciniatoside ii
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032515
Tcmid
25000
Pub Chem
122228275
Tcmbank
TCMBANKIN033827
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H36O13/c1-3-12-13(6-18(27)28)15(23(33)36-16-4-11-5-19(29)34-8-14(11)10(16)2)9-35-24(12)38-25-22(32)21(31)20(30)17(7-26)37-25/h3,9-14,16-18,20-22,24-28,30-32H,1,4-8H2,2H3/t10-,11-,12-,13+,14-,16+,17-,20-,21+,22-,24+,25+/m1/s1
Mol Wt
544.5500000000003
Smiles
CC1C(CC2C1COC(=O)C2)OC(=O)C3=COC(C(C3CC(O)O)C=C)OC4C(C(C(C(O4)CO)O)O)O
Mol Log P
-1.706799999999997
In Ch Ikey
SYONVQLFUNWHIL-KDDVAHPFSA-N
Num Hdonors
6
Drug Likeness
0.115
Num Hacceptors
13
Isomeric Smiles
C[C@H]1[C@H](C[C@H]2[C@@H]1COC(=O)C2)OC(=O)C3=CO[C@H]([C@@H]([C@@H]3CC(O)O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Canonical Smiles
CC1C(CC2C1COC(=O)C2)OC(=O)C3=COC(C(C3CC(O)O)C=C)OC4C(C(C(C(O4)CO)O)O)O
Molecular Weight
544.5 g/mol
Molecular Formula
C25H36O13
Molecular Formula
C25H36O13
Num Rotatable Bonds
8