Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11814
- Core Entity Id
- 16300
- Source Entity Count
- 1
- Preferred Name
- Atratoside c
- Name En
- Pubchem Id
- 162927528
- Smiles Canonical
- CC1C(C(CC(O1)OC2CC3=CCC4C(C3(CC2=O)C)CCC(C4=O)(C)C5=C(OC=C5)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)OC
- Molecular Formula
- C48H72O18
- Molecular Weight
- 936.4700
- Inchikey
- VZLBVKGFRIITIA-JTJGAUJMSA-N
- Inchi
- InChI=1S/C48H72O18/c1-22-28(13-15-58-22)47(5)14-12-29-27(45(47)54)11-10-26-16-31(30(50)20-48(26,29)6)62-36-17-32(55-7)42(23(2)59-36)64-37-18-33(56-8)43(24(3)60-37)65-38-19-34(57-9)44(25(4)61-38)66-46-41(53)40(52)39(51)35(21-49)63-46/h10,13,15,23-25,27,29,31-44,46,49,51-53H,11-12,14,16-21H2,1-9H3/t23-,24+,25-,27-,29+,31-,32+,33+,34+,35-,36+,37+,38+,39-,40+,41-,42-,43-,44-,46+,47-,48+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.3000
- Num H Donors
- 4
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 13
- Drug Likeness
- Polar Surface Area
- 230.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Atratoside C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Atratoside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Atratoside C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Atratoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Atratoside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
atratoside c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017328
Tcmid
1995
Sym Map
SMIT01284
Tcm Id
6481
Tcmbank
TCMBANKIN039292
Etcm Ingredient
Atratoside C
Itcmdb Generated
ITX-INGREDIENT-25314C84BCE9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Version
v1,v2
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/01995.mol2
Reference
660
Molecular Weight
936.470
Molecule Formula
C48H72O18
Molecular Formula
C48H72O18
Molecular Formula
C48H72O18
Molecular Formula
C48H72O18
Fda Maximum Daily Dose (Fdamdd)
0.840
Quantitative Estimate Of Drug Likeness（Qed）
0.209