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
- 25195
- Core Entity Id
- 31197
- Source Entity Count
- 1
- Preferred Name
- Lycogalinoside a
- Name En
- Pubchem Id
- 10394912
- Smiles Canonical
- CCCC(C)C(C(C)C(=O)C(C)C=C(C)C=CCC(C)C=CC1CC=CC(=O)O1)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)O)O)O
- Molecular Formula
- C38H60O11
- Molecular Weight
- 692.8870
- Inchikey
- NNIKSBGUOULFOA-LUFVKTRQSA-N
- Inchi
- InChI=1S/C38H60O11/c1-9-12-23(4)36(49-38-35(44)34(43)37(27(8)46-38)48-31-20-29(39)33(42)26(7)45-31)25(6)32(41)24(5)19-22(3)14-10-13-21(2)17-18-28-15-11-16-30(40)47-28/h10-11,14,16-19,21,23-29,31,33-39,42-44H,9,12-13,15,20H2,1-8H3/b14-10+,18-17+,22-19+/t21-,23-,24+,25+,26-,27+,28+,29-,31-,33+,34-,35+,36+,37-,38-/m0/s1
- Isomeric Smiles
- CCC[C@H](C)[C@H]([C@H](C)C(=O)[C@H](C)/C=C(\C)/C=C/C[C@H](C)/C=C/[C@H]1CC=CC(=O)O1)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](O2)C)O[C@H]3C[C@@H]([C@@H]([C@@H](O3)C)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.3142
- Num H Donors
- 4
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.1040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lycogalinoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lycogalinoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lycogalinoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033944
Tcmid
13188
Pub Chem
10394912
Tcmbank
TCMBANKIN042644
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H60O11/c1-9-12-23(4)36(49-38-35(44)34(43)37(27(8)46-38)48-31-20-29(39)33(42)26(7)45-31)25(6)32(41)24(5)19-22(3)14-10-13-21(2)17-18-28-15-11-16-30(40)47-28/h10-11,14,16-19,21,23-29,31,33-39,42-44H,9,12-13,15,20H2,1-8H3/b14-10+,18-17+,22-19+/t21-,23-,24+,25+,26-,27+,28+,29-,31-,33+,34-,35+,36+,37-,38-/m0/s1
Mol Wt
692.8870000000004
Smiles
CCCC(C)C(C(C)C(=O)C(C)C=C(C)C=CCC(C)C=CC1CC=CC(=O)O1)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)O)O)O
Mol Log P
4.314200000000008
In Ch Ikey
NNIKSBGUOULFOA-LUFVKTRQSA-N
Mol2 Path
/TCM_database/2007_3d_all/13195.mol2
Reference
3427
Num Hdonors
4
Drug Likeness
0.104
Num Hacceptors
11
Isomeric Smiles
CCC[C@H](C)[C@H]([C@H](C)C(=O)[C@H](C)/C=C(\C)/C=C/C[C@H](C)/C=C/[C@H]1CC=CC(=O)O1)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](O2)C)O[C@H]3C[C@@H]([C@@H]([C@@H](O3)C)O)O)O)O
Canonical Smiles
CCCC(C)C(C(C)C(=O)C(C)C=C(C)C=CCC(C)C=CC1CC=CC(=O)O1)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)O)O)O
Molecular Weight
692.9 g/mol
Molecular Formula
C38H60O11
Molecular Formula
C38H60O11
Num Rotatable Bonds
16