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
- 24082
- Core Entity Id
- 29952
- Source Entity Count
- 1
- Preferred Name
- Laciniatoside i
- Name En
- Pubchem Id
- 122228282
- Smiles Canonical
- CC1C(CC2C1COC(C2C(=O)OC)O)OC(=O)C3=COC(C(C3CCC4CO4)C=C)OC5C(C(C(C(O5)CO)O)O)O
- Molecular Formula
- C29H42O14
- Molecular Weight
- 614.6410
- Inchikey
- JVJDFEQEXIIQNC-CCNWUNFJSA-N
- Inchi
- InChI=1S/C29H42O14/c1-4-14-15(6-5-13-9-38-13)18(11-40-28(14)43-29-24(33)23(32)22(31)20(8-30)42-29)25(34)41-19-7-16-17(12(19)2)10-39-27(36)21(16)26(35)37-3/h4,11-17,19-24,27-33,36H,1,5-10H2,2-3H3/t12-,13?,14-,15+,16+,17-,19+,20-,21?,22-,23+,24-,27-,28+,29+/m1/s1
- Isomeric Smiles
- C[C@H]1[C@H](C[C@H]2[C@@H]1CO[C@H](C2C(=O)OC)O)OC(=O)C3=CO[C@H]([C@@H]([C@@H]3CCC4CO4)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.0377
- Num H Donors
- 5
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Laciniatoside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Laciniatoside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
laciniatoside i
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032514
Tcmid
24589
Pub Chem
122228282
Tcmbank
TCMBANKIN025441
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H42O14/c1-4-14-15(6-5-13-9-38-13)18(11-40-28(14)43-29-24(33)23(32)22(31)20(8-30)42-29)25(34)41-19-7-16-17(12(19)2)10-39-27(36)21(16)26(35)37-3/h4,11-17,19-24,27-33,36H,1,5-10H2,2-3H3/t12-,13?,14-,15+,16+,17-,19+,20-,21?,22-,23+,24-,27-,28+,29+/m1/s1
Mol Wt
614.6410000000005
Smiles
CC1C(CC2C1COC(C2C(=O)OC)O)OC(=O)C3=COC(C(C3CCC4CO4)C=C)OC5C(C(C(C(O5)CO)O)O)O
Mol Log P
-1.037699999999996
In Ch Ikey
JVJDFEQEXIIQNC-CCNWUNFJSA-N
Num Hdonors
5
Drug Likeness
0.113
Num Hacceptors
14
Isomeric Smiles
C[C@H]1[C@H](C[C@H]2[C@@H]1CO[C@H](C2C(=O)OC)O)OC(=O)C3=CO[C@H]([C@@H]([C@@H]3CCC4CO4)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Canonical Smiles
CC1C(CC2C1COC(C2C(=O)OC)O)OC(=O)C3=COC(C(C3CCC4CO4)C=C)OC5C(C(C(C(O5)CO)O)O)O
Molecular Weight
614.6 g/mol
Molecular Formula
C29H42O14
Molecular Formula
C29H42O14
Num Rotatable Bonds
10