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
- 24716
- Core Entity Id
- 30665
- Source Entity Count
- 1
- Preferred Name
- Lipedoside ai
- Name En
- Pubchem Id
- 21629998
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC=C(C=C3)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
- Molecular Formula
- C29H36O14
- Molecular Weight
- 608.5930
- Inchikey
- CNHXTGSOMDOVOM-SGIRGBCZSA-N
- Inchi
- InChI=1S/C29H36O14/c1-14-22(35)23(36)24(37)29(40-14)43-27-25(38)28(39-11-10-16-4-8-18(32)19(33)12-16)41-20(13-30)26(27)42-21(34)9-5-15-2-6-17(31)7-3-15/h2-9,12,14,20,22-33,35-38H,10-11,13H2,1H3/b9-5+/t14-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC=C(C=C3)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
- Cas Id
- 110326-99-3
- Ob Score
- Mol Logp
- -0.7215
- Num H Donors
- 8
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lipedoside ai
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lipedoside ai
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lipedoside ai
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Cas
110326-99-3
Herb
HBIN031277HBIN033353
Npass
NPC137120
Tcmid
11722
Tcm Id
2937
Pub Chem
21629998
Tcmbank
TCMBANKIN060219
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H36O14/c1-14-22(35)23(36)24(37)29(40-14)43-27-25(38)28(39-11-10-16-4-8-18(32)19(33)12-16)41-20(13-30)26(27)42-21(34)9-5-15-2-6-17(31)7-3-15/h2-9,12,14,20,22-33,35-38H,10-11,13H2,1H3/b9-5+/t14-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1
Mol Wt
608.5930000000006
Cas Id
110326-99-3
Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC=C(C=C3)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
Mol Log P
-0.7215000000000003
In Ch Ikey
CNHXTGSOMDOVOM-SGIRGBCZSA-N
Num Hdonors
8
Drug Likeness
0.095
Num Hacceptors
14
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC=C(C=C3)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC=C(C=C3)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
Molecular Weight
608.59
Molecular Formula
C29H36O14
Molecular Formula
C29H36O14
Num Rotatable Bonds
10