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
- 24050
- Core Entity Id
- 29918
- Source Entity Count
- 1
- Preferred Name
- Labadoside
- Name En
- Pubchem Id
- 101093581
- Smiles Canonical
- CC1=C(C2=C(C(=CC=C2)OC3C(C(C(C(O3)CO)O)O)O)C(=C1C(=O)C)O)C4=C(C(=C(C5=C4C=CC=C5OC6C(C(C(C(O6)CO)O)O)O)O)C(=O)C)C
- Molecular Formula
- C38H42O16
- Molecular Weight
- 754.7380
- Inchikey
- IPWCRHGLKMYWOK-MRAPYLISSA-N
- Inchi
- InChI=1S/C38H42O16/c1-13-23(15(3)41)31(45)27-17(7-5-9-19(27)51-37-35(49)33(47)29(43)21(11-39)53-37)25(13)26-14(2)24(16(4)42)32(46)28-18(26)8-6-10-20(28)52-38-36(50)34(48)30(44)22(12-40)54-38/h5-10,21-22,29-30,33-40,43-50H,11-12H2,1-4H3/t21-,22-,29-,30-,33+,34+,35-,36-,37-,38-/m1/s1
- Isomeric Smiles
- CC1=C(C2=C(C(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=C1C(=O)C)O)C4=C(C(=C(C5=C4C=CC=C5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 0.4506
- Num H Donors
- 10
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Labadoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Labadoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
labadoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[4-[3-acetyl-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]-1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[4-[3-acetyl-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]-1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:192069
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192069
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-[4-[3-acetyl-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]-1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanoneCHEBI:192069
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032472
Npass
NPC93809
Tcmid
12396
Pub Chem
101093581
Tcmbank
TCMBANKIN048317
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H42O16/c1-13-23(15(3)41)31(45)27-17(7-5-9-19(27)51-37-35(49)33(47)29(43)21(11-39)53-37)25(13)26-14(2)24(16(4)42)32(46)28-18(26)8-6-10-20(28)52-38-36(50)34(48)30(44)22(12-40)54-38/h5-10,21-22,29-30,33-40,43-50H,11-12H2,1-4H3/t21-,22-,29-,30-,33+,34+,35-,36-,37-,38-/m1/s1
Mol Wt
754.7380000000005
Smiles
CC1=C(C2=C(C(=CC=C2)OC3C(C(C(C(O3)CO)O)O)O)C(=C1C(=O)C)O)C4=C(C(=C(C5=C4C=CC=C5OC6C(C(C(C(O6)CO)O)O)O)O)C(=O)C)C
Mol Log P
0.4506399999999985
In Ch Ikey
IPWCRHGLKMYWOK-MRAPYLISSA-N
Mol2 Path
/TCM_database/2007_3d_all/12401.mol2
Reference
5138
Num Hdonors
10
Drug Likeness
0.104
Num Hacceptors
16
Isomeric Smiles
CC1=C(C2=C(C(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=C1C(=O)C)O)C4=C(C(=C(C5=C4C=CC=C5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)C)C
Canonical Smiles
CC1=C(C2=C(C(=CC=C2)OC3C(C(C(C(O3)CO)O)O)O)C(=C1C(=O)C)O)C4=C(C(=C(C5=C4C=CC=C5OC6C(C(C(C(O6)CO)O)O)O)O)C(=O)C)C
Herb Alias Names
CHEBI:1920691-[4-[3-acetyl-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]-1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
Molecular Weight
754.7 g/mol
Molecular Formula
C38H42O16
Molecular Formula
C38H42O16
Num Rotatable Bonds
9