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
- 11793
- Core Entity Id
- 16278
- Source Entity Count
- 1
- Preferred Name
- Atractyloside a 14-o-beta-d-fructofuranoside
- Name En
- Pubchem Id
- 11114722
- Smiles Canonical
- CC1(C2CC(CCC(C2CC1=O)(COC3(C(C(C(O3)CO)O)O)CO)O)C(C)(C)OC4C(C(C(C(O4)CO)O)O)O)O
- Molecular Formula
- C27H46O15
- Molecular Weight
- 610.6500
- Inchikey
- DOVPOPWCZBPBQQ-HKSXIDQLSA-N
- Inchi
- InChI=1S/C27H46O15/c1-24(2,42-23-21(35)20(34)18(32)15(8-28)40-23)12-4-5-26(38,14-7-17(31)25(3,37)13(14)6-12)11-39-27(10-30)22(36)19(33)16(9-29)41-27/h12-16,18-23,28-30,32-38H,4-11H2,1-3H3/t12-,13-,14+,15-,16-,18-,19-,20+,21-,22+,23+,25+,26+,27-/m1/s1
- Isomeric Smiles
- C[C@@]1([C@@H]2C[C@@H](CC[C@@]([C@H]2CC1=O)(CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)C(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -4.1130
- Num H Donors
- 10
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Atractyloside A 14-O--beta-D-fructofuranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Atractyloside a 14-o-beta-d-fructofuranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Atractyloside a 14-o-beta-d-fructofuranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Atractyloside A 14-O--beta-D-fructofuranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017301
Npass
NPC103648
Tcmid
1974
Sym Map
SMIT14418
Pub Chem
11114722
Etcm Ingredient
Atractyloside A 14-O--beta-D-fructofuranoside
Itcmdb Generated
ITX-INGREDIENT-35A1FA5E6DCA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H46O15/c1-24(2,42-23-21(35)20(34)18(32)15(8-28)40-23)12-4-5-26(38,14-7-17(31)25(3,37)13(14)6-12)11-39-27(10-30)22(36)19(33)16(9-29)41-27/h12-16,18-23,28-30,32-38H,4-11H2,1-3H3/t12-,13-,14+,15-,16-,18-,19-,20+,21-,22+,23+,25+,26+,27-/m1/s1
Mol Wt
610.6500000000005
Mol Log P
-4.112999999999989
In Ch Ikey
DOVPOPWCZBPBQQ-HKSXIDQLSA-N
Num Hdonors
10
Drug Likeness
0.119
Num Hacceptors
15
Isomeric Smiles
C[C@@]1([C@@H]2C[C@@H](CC[C@@]([C@H]2CC1=O)(CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)C(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Canonical Smiles
CC1(C2CC(CCC(C2CC1=O)(COC3(C(C(C(O3)CO)O)O)CO)O)C(C)(C)OC4C(C(C(C(O4)CO)O)O)O)O
Molecular Weight
610.280
Molecular Formula
C27H46O15
Molecular Formula
C27H46O15
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.119