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
- 11813
- Core Entity Id
- 16299
- Source Entity Count
- 1
- Preferred Name
- Atratoside b
- Name En
- Pubchem Id
- 16093716
- Smiles Canonical
- CC1C(C(CC(O1)OC2CC3=CCC4C(C3(CC2O)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
- C48H74O18
- Molecular Weight
- 939.1020
- Inchikey
- CJVPRZQJGYYVBZ-FDFAUWSLSA-N
- Inchi
- InChI=1S/C48H74O18/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/h10,13,15,23-25,27,29-44,46,49-53H,11-12,14,16-21H2,1-9H3/t23-,24-,25+,27-,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-,44+,46+,47-,48+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@](C4=O)(C)C5=C(OC=C5)C)OC)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.7225
- Num H Donors
- 5
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.1790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Atratoside B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Atratoside B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Atratoside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Atratoside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Atratoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Atratoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
白薇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI WEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Blackend Swallowwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白薇BAI WEIBlackend Swallowwort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017327
Tcmid
1994
Sym Map
SMIT01283
Tcm Id
6482
Pub Chem
16093716
Tcmbank
TCMBANKIN046923
Etcm Ingredient
Atratoside B
Itcmdb Generated
ITX-INGREDIENT-71847A18810E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C48H74O18/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/h10,13,15,23-25,27,29-44,46,49-53H,11-12,14,16-21H2,1-9H3/t23-,24-,25+,27-,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-,44+,46+,47-,48+/m1/s1
Mol Wt
939.1020000000005
Mol Log P
2.722520000000007
Version
v1,v2
In Ch Ikey
CJVPRZQJGYYVBZ-FDFAUWSLSA-N
Suppress
0
Tcm Name
白薇
Tcm Name2
BAI WEI
Mol2 Path
/TCM_database/2007_3d_all/01994.mol2
Reference
660
Num Hdonors
5
Tcm Name En
Blackend Swallowwort
Drug Likeness
0.179
Num Hacceptors
18
Isomeric Smiles
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@](C4=O)(C)C5=C(OC=C5)C)OC)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC
Canonical Smiles
CC1C(C(CC(O1)OC2CC3=CCC4C(C3(CC2O)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 Weight
938.490
Molecule Formula
C48H74O18
Molecular Formula
C48H74O18
Molecular Formula
C48H74O18
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.585
Quantitative Estimate Of Drug Likeness（Qed）
0.179