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
- 26981
- Core Entity Id
- 33180
- Source Entity Count
- 1
- Preferred Name
- Myrioside d
- Name En
- Pubchem Id
- 101188266
- Smiles Canonical
- CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)O
- Molecular Formula
- C47H74O19
- Molecular Weight
- 943.0900
- Inchikey
- RCVDUSYTVXUQNE-WRIMWEGLSA-N
- Inchi
- InChI=1S/C47H74O19/c1-42-13-14-43(2,41(60)66-39-34(57)30(53)29(52)24(18-48)62-39)17-22(42)21-7-8-26-44(3)11-10-27(45(4,20-49)25(44)9-12-47(26,6)46(21,5)16-15-42)63-40-36(32(55)31(54)35(64-40)37(58)59)65-38-33(56)28(51)23(50)19-61-38/h7,22-36,38-40,48-57H,8-20H2,1-6H3,(H,58,59)/t22-,23+,24+,25+,26+,27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,38-,39-,40+,42+,43+,44-,45+,46+,47+/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@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.1557
- Num H Donors
- 11
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.0810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Myrioside D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Myrioside D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Myrioside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myrioside d
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
HBIN036150
Npass
NPC62754
Tcmid
15193
Pub Chem
101188266
Tcmbank
TCMBANKIN042602
Etcm Ingredient
Myrioside D
Itcmdb Generated
ITX-INGREDIENT-AF332BF38EF0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C47H74O19/c1-42-13-14-43(2,41(60)66-39-34(57)30(53)29(52)24(18-48)62-39)17-22(42)21-7-8-26-44(3)11-10-27(45(4,20-49)25(44)9-12-47(26,6)46(21,5)16-15-42)63-40-36(32(55)31(54)35(64-40)37(58)59)65-38-33(56)28(51)23(50)19-61-38/h7,22-36,38-40,48-57H,8-20H2,1-6H3,(H,58,59)/t22-,23+,24+,25+,26+,27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,38-,39-,40+,42+,43+,44-,45+,46+,47+/m0/s1
Mol Wt
943.0900000000008
Mol Log P
-0.1556999999999936
In Ch Ikey
RCVDUSYTVXUQNE-WRIMWEGLSA-N
Tcm Name
多叶棘豆
Tcm Name2
DUO YE JI DOU
Mol2 Path
/TCM_database/2007_3d_all/15201.mol2
Reference
4222
Num Hdonors
11
Tcm Name En
Leafy Crazyweed
Drug Likeness
0.081
Num Hacceptors
18
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@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)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)OC7C(C(C(CO7)O)O)O)C)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)O
Molecular Weight
940.500
Molecular Weight
943.1 g/mol
Molecular Formula
C48H76O18
Molecular Formula
C47H74O19
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.061
Quantitative Estimate Of Drug Likeness（Qed）
0.085