Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17663
- Core Entity Id
- 22804
- Source Entity Count
- 1
- Preferred Name
- Dumoside
- Name En
- Pubchem Id
- 100958774
- Smiles Canonical
- CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1=O
- Molecular Formula
- C40H62O16
- Molecular Weight
- 798.9200
- Inchikey
- DITLNCLWUCYKIJ-GSXMROJOSA-N
- Inchi
- InChI=1S/C40H62O16/c1-15-25-23(53-35(15)49)13-22-20-7-6-18-12-19(8-10-39(18,4)21(20)9-11-40(22,25)5)52-38-34(56-37-31(47)29(45)27(43)17(3)51-37)32(48)33(24(14-41)54-38)55-36-30(46)28(44)26(42)16(2)50-36/h6,15-17,19-34,36-38,41-48H,7-14H2,1-5H3/t15-,16-,17-,19-,20+,21-,22-,23-,24+,25-,26-,27-,28+,29+,30+,31+,32-,33+,34+,36-,37-,38+,39-,40-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)OC1=O
- Cas Id
- Ob Score
- Mol Logp
- -0.3745
- Num H Donors
- 8
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dumoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dumoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dumoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dumoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dumoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dumoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
海锦萆薢
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI JIN BI XIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海锦萆薢HAI JIN BI XIE
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024559
Tcmid
6635
Sym Map
SMIT23698
Pub Chem
100958774
Tcmbank
TCMBANKIN037349
Etcm Ingredient
Dumoside
Itcmdb Generated
ITX-INGREDIENT-7924D9B66592ITX-INGREDIENT-797DA67D0F83
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C40H62O16/c1-15-25-23(53-35(15)49)13-22-20-7-6-18-12-19(8-10-39(18,4)21(20)9-11-40(22,25)5)52-38-34(56-37-31(47)29(45)27(43)17(3)51-37)32(48)33(24(14-41)54-38)55-36-30(46)28(44)26(42)16(2)50-36/h6,15-17,19-34,36-38,41-48H,7-14H2,1-5H3/t15-,16-,17-,19-,20+,21-,22-,23-,24+,25-,26-,27-,28+,29+,30+,31+,32-,33+,34+,36-,37-,38+,39-,40-/m0/s1
Mol Wt
798.9200000000005
Mol Log P
-0.3744999999999936
Version
v2
In Ch Ikey
DITLNCLWUCYKIJ-GSXMROJOSA-N
Suppress
0
Tcm Name
海锦萆薢
Tcm Name2
HAI JIN BI XIE
Mol2 Path
/TCM_database/2007_3d_all/06636.mol2
Reference
1908, 4692
Num Hdonors
8
Drug Likeness
0.121
Num Hacceptors
16
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)OC1=O
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1=O
Molecular Weight
796.420
Molecular Weight
798.9 g/mol
Molecular Formula
C41H64O15
Molecular Formula
C40H62O16
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.031
Quantitative Estimate Of Drug Likeness（Qed）
0.128