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
- 24084
- Core Entity Id
- 29954
- Source Entity Count
- 1
- Preferred Name
- Laciniatoside iii
- Name En
- Pubchem Id
- 101419892
- Smiles Canonical
- CC1CCC2C1C(OC=C2C(=O)OC3CC4C(C3C)COC(=O)C4C(=O)OC)OC5C(C(C(C(O5)CO)O)O)O
- Molecular Formula
- C27H38O13
- Molecular Weight
- 570.5880
- Inchikey
- RYNMWHZLOPICQA-SCWHPQJBSA-N
- Inchi
- InChI=1S/C27H38O13/c1-10-4-5-12-15(9-37-26(18(10)12)40-27-22(31)21(30)20(29)17(7-28)39-27)23(32)38-16-6-13-14(11(16)2)8-36-25(34)19(13)24(33)35-3/h9-14,16-22,26-31H,4-8H2,1-3H3/t10-,11+,12+,13-,14+,16-,17+,18-,19-,20+,21-,22+,26-,27-/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@H]2[C@H]1[C@@H](OC=C2C(=O)O[C@H]3C[C@H]4[C@@H]([C@H]3C)COC(=O)[C@@H]4C(=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.7646
- Num H Donors
- 4
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Laciniatoside iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Laciniatoside iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
laciniatoside iii
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032516
Npass
NPC110044
Tcmid
24081
Pub Chem
101419892
Tcmbank
TCMBANKIN018870
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H38O13/c1-10-4-5-12-15(9-37-26(18(10)12)40-27-22(31)21(30)20(29)17(7-28)39-27)23(32)38-16-6-13-14(11(16)2)8-36-25(34)19(13)24(33)35-3/h9-14,16-22,26-31H,4-8H2,1-3H3/t10-,11+,12+,13-,14+,16-,17+,18-,19-,20+,21-,22+,26-,27-/m0/s1
Mol Wt
570.5880000000005
Smiles
CC1CCC2C1C(OC=C2C(=O)OC3CC4C(C3C)COC(=O)C4C(=O)OC)OC5C(C(C(C(O5)CO)O)O)O
Mol Log P
-0.7645999999999966
In Ch Ikey
RYNMWHZLOPICQA-SCWHPQJBSA-N
Num Hdonors
4
Drug Likeness
0.177
Num Hacceptors
13
Isomeric Smiles
C[C@H]1CC[C@H]2[C@H]1[C@@H](OC=C2C(=O)O[C@H]3C[C@H]4[C@@H]([C@H]3C)COC(=O)[C@@H]4C(=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Canonical Smiles
CC1CCC2C1C(OC=C2C(=O)OC3CC4C(C3C)COC(=O)C4C(=O)OC)OC5C(C(C(C(O5)CO)O)O)O
Molecular Weight
570.6 g/mol
Molecular Formula
C27H38O13
Molecular Formula
C27H38O13
Num Rotatable Bonds
6