Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9705
- Core Entity Id
- 13956
- Source Entity Count
- 1
- Preferred Name
- Adoxosidic acid
- Name En
- Pubchem Id
- 13892717
- Smiles Canonical
- C1CC2C(C1CO)C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C16H24O10
- Molecular Weight
- 376.3580
- Inchikey
- XJOPDXRZTFGTIW-PKUPRILXSA-N
- Inchi
- InChI=1S/C16H24O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h5-7,9-13,15-21H,1-4H2,(H,22,23)/t6-,7-,9-,10-,11-,12+,13-,15+,16+/m1/s1
- Isomeric Smiles
- C1C[C@H]2[C@@H]([C@H]1CO)[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- 4.3815
- Mol Logp
- -2.2376
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adoxosidic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Adoxosidic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Adoxosidic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Adoxosidic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Adoxosidic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Adoxosidic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
管花肉苁蓉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUAN HUA ROU CONG RONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tubeshaped Flower Cistanche
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4aS,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4aS,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
84375-46-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
84375-46-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761312
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761312
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0158802
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0158802
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-60816
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-60816
Role
alias
Source
itcmdb_public
Preferred
No
Name
G91209
Role
alias
Source
itcmdb_public
Preferred
No
Name
G91209
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N9125
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9125
Role
alias
Source
HERB_v2
Preferred
No
Name
adoxosidicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
管花肉苁蓉GUAN HUA ROU CONG RONGTubeshaped Flower Cistanche(1S,4aS,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid84375-46-2AKOS040761312CS-0158802DA-60816G91209HY-N9125adoxosidicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014740
Npass
NPC88085
Tcmid
652
Tcmsp
MOL003339
Sym Map
SMIT05426
Pub Chem
13892717
Tcmbank
TCMBANKIN041973
Etcm Ingredient
Adoxosidic acid
Itcmdb Generated
ITX-INGREDIENT-F285F4B4CE26
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H24O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h5-7,9-13,15-21H,1-4H2,(H,22,23)/t6-,7-,9-,10-,11-,12+,13-,15+,16+/m1/s1
Mol Wt
376.3580000000001
Mol Log P
-2.237599999999998
Version
v1,v2
In Ch Ikey
XJOPDXRZTFGTIW-PKUPRILXSA-N
Ob Score
4.3815424.3815422114.382
Suppress
0
Tcm Name
管花肉苁蓉
Tcm Name2
GUAN HUA ROU CONG RONG
Mol2 Path
/TCM_database/2007_3d_all/00652.mol2
Reference
2448
Num Hdonors
6
Tcm Name En
Tubeshaped Flower Cistanche
Drug Likeness
0.309
Num Hacceptors
9
Isomeric Smiles
C1C[C@H]2[C@@H]([C@H]1CO)[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Molecule Weight
375.39
Canonical Smiles
C1CC2C(C1CO)C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
84375-46-2(1S,4aS,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acidHY-N9125AKOS040761312DA-60816CS-0158802G91209
Molecular Weight
376.140
Molecular Weight
376.36 g/mol
Molecular Formula
C16H24O10
Molecular Formula
C16H24O10
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.077
Quantitative Estimate Of Drug Likeness（Qed）
0.309