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
- 26979
- Core Entity Id
- 33178
- Source Entity Count
- 1
- Preferred Name
- Myrioside b
- Name En
- Pubchem Id
- 101188264
- Smiles Canonical
- CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)(C)C(=O)O
- Molecular Formula
- C36H56O10
- Molecular Weight
- 648.8340
- Inchikey
- RDGWQQQKUDXGRS-WGSSIDGDSA-N
- Inchi
- InChI=1S/C36H56O10/c1-31-13-14-32(2,30(43)44)17-20(31)19-7-8-22-33(3)11-10-23(45-29-26(40)24(38)25(39)27(46-29)28(41)42)34(4,18-37)21(33)9-12-36(22,6)35(19,5)16-15-31/h7,20-27,29,37-40H,8-18H2,1-6H3,(H,41,42)(H,43,44)/t20-,21+,22+,23-,24-,25-,26+,27-,29+,31+,32+,33-,34+,35+,36+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)(C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.1225
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Myrioside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Myrioside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Myrioside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myrioside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
多叶棘豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUO YE JI DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Leafy Crazyweed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
多叶棘豆DUO YE JI DOULeafy Crazyweed
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036148
Npass
NPC305444
Tcmid
15191
Pub Chem
101188264
Tcmbank
TCMBANKIN050453
Etcm Ingredient
Myrioside B
Itcmdb Generated
ITX-INGREDIENT-4E2E7D100CBF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H56O10/c1-31-13-14-32(2,30(43)44)17-20(31)19-7-8-22-33(3)11-10-23(45-29-26(40)24(38)25(39)27(46-29)28(41)42)34(4,18-37)21(33)9-12-36(22,6)35(19,5)16-15-31/h7,20-27,29,37-40H,8-18H2,1-6H3,(H,41,42)(H,43,44)/t20-,21+,22+,23-,24-,25-,26+,27-,29+,31+,32+,33-,34+,35+,36+/m0/s1
Mol Wt
648.8340000000005
Mol Log P
4.122500000000002
In Ch Ikey
RDGWQQQKUDXGRS-WGSSIDGDSA-N
Tcm Name
多叶棘豆
Tcm Name2
DUO YE JI DOU
Mol2 Path
/TCM_database/2007_3d_all/15199.mol2
Reference
4222
Num Hdonors
6
Tcm Name En
Leafy Crazyweed
Drug Likeness
0.188
Num Hacceptors
8
Isomeric Smiles
C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)(C)C(=O)O
Canonical Smiles
CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)(C)C(=O)O
Molecular Weight
648.390
Molecular Weight
648.8 g/mol
Molecular Formula
C36H56O10
Molecular Formula
C36H56O10
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.208
Quantitative Estimate Of Drug Likeness（Qed）
0.188