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
- 7825
- Core Entity Id
- 11872
- Source Entity Count
- 1
- Preferred Name
- 6-o-alpha-d-galactopyranosylharpagoside
- Name En
- Pubchem Id
- 101402539
- Smiles Canonical
- CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C=CC5=CC=CC=C5
- Molecular Formula
- C30H40O16
- Molecular Weight
- 656.6340
- Inchikey
- WPZQAEXTOYWVAN-IJJWWXFBSA-N
- Inchi
- InChI=1S/C30H40O16/c1-29(46-18(33)8-7-14-5-3-2-4-6-14)11-17(44-26-23(38)21(36)19(34)15(12-31)42-26)30(40)9-10-41-28(25(29)30)45-27-24(39)22(37)20(35)16(13-32)43-27/h2-10,15-17,19-28,31-32,34-40H,11-13H2,1H3/b8-7+/t15-,16-,17-,19-,20-,21+,22+,23-,24-,25-,26+,27+,28+,29+,30-/m1/s1
- Isomeric Smiles
- C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC=CC=C5
- Cas Id
- Ob Score
- Mol Logp
- -3.3757
- Num H Donors
- 9
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.0930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-O--alpha-D-Galactopyranosylharpagoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-o-alpha-d-galactopyranosylharpagoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-o-alpha-d-galactopyranosylharpagoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
6-O--alpha-D-Galactopyranosylharpagoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012616
Npass
NPC219449
Tcmid
8063
Sym Map
SMIT15434
Pub Chem
101402539
Etcm Ingredient
6-O--alpha-D-Galactopyranosylharpagoside
Itcmdb Generated
ITX-INGREDIENT-7293B0DA36C2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H40O16/c1-29(46-18(33)8-7-14-5-3-2-4-6-14)11-17(44-26-23(38)21(36)19(34)15(12-31)42-26)30(40)9-10-41-28(25(29)30)45-27-24(39)22(37)20(35)16(13-32)43-27/h2-10,15-17,19-28,31-32,34-40H,11-13H2,1H3/b8-7+/t15-,16-,17-,19-,20-,21+,22+,23-,24-,25-,26+,27+,28+,29+,30-/m1/s1
Mol Wt
656.6340000000001
Mol Log P
-3.375699999999989
In Ch Ikey
WPZQAEXTOYWVAN-IJJWWXFBSA-N
Num Hdonors
9
Drug Likeness
0.093
Num Hacceptors
16
Isomeric Smiles
C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC=CC=C5
Canonical Smiles
CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C=CC5=CC=CC=C5
Molecular Weight
656.230
Molecular Formula
C30H40O16
Molecular Formula
C30H40O16
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.093