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
- 26978
- Core Entity Id
- 33177
- Source Entity Count
- 1
- Preferred Name
- Myrioside a
- Name En
- Pubchem Id
- 101188263
- Smiles Canonical
- CC(CCC(C(C)(C)OC1C(C(C(C(O1)CO)OC2C(C(C(CO2)OC3C(C(CO3)(CO)O)O)O)O)O)O)O)C4CCC5(C4(CCC67C5C(CC8C6(C7)C(CC(C8(C)C)O)O)O)C)C
- Molecular Formula
- C46H78O18
- Molecular Weight
- 919.1120
- Inchikey
- LWKAIMUNJIZHDW-KLBMFVJMSA-N
- Inchi
- InChI=1S/C46H78O18/c1-21(22-10-11-43(7)35-23(49)14-26-40(2,3)28(51)15-29(52)46(26)18-44(35,46)13-12-42(22,43)6)8-9-27(50)41(4,5)64-38-33(56)31(54)34(24(16-47)61-38)63-37-32(55)30(53)25(17-59-37)62-39-36(57)45(58,19-48)20-60-39/h21-39,47-58H,8-20H2,1-7H3/t21-,22-,23+,24-,25-,26+,27+,28+,29+,30+,31-,32-,33-,34-,35+,36+,37+,38+,39+,42-,43+,44+,45-,46-/m1/s1
- Isomeric Smiles
- C[C@H](CC[C@@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)O)O)[C@H]4CC[C@@]5([C@@]4(CC[C@]67[C@H]5[C@H](C[C@@H]8[C@]6(C7)[C@H](C[C@@H](C8(C)C)O)O)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- -0.9715
- Num H Donors
- 12
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.1060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Myrioside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Myrioside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Myrioside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myrioside a
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
HBIN036147
Tcmid
15190
Pub Chem
101188263
Tcmbank
TCMBANKIN039371
Etcm Ingredient
Myrioside A
Itcmdb Generated
ITX-INGREDIENT-6DD77CB5D328
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C46H78O18/c1-21(22-10-11-43(7)35-23(49)14-26-40(2,3)28(51)15-29(52)46(26)18-44(35,46)13-12-42(22,43)6)8-9-27(50)41(4,5)64-38-33(56)31(54)34(24(16-47)61-38)63-37-32(55)30(53)25(17-59-37)62-39-36(57)45(58,19-48)20-60-39/h21-39,47-58H,8-20H2,1-7H3/t21-,22-,23+,24-,25-,26+,27+,28+,29+,30+,31-,32-,33-,34-,35+,36+,37+,38+,39+,42-,43+,44+,45-,46-/m1/s1
Mol Wt
919.112
Mol Log P
-0.9714999999999894
In Ch Ikey
LWKAIMUNJIZHDW-KLBMFVJMSA-N
Tcm Name
多叶棘豆
Tcm Name2
DUO YE JI DOU
Mol2 Path
/TCM_database/2007_3d_all/15198.mol2
Reference
4222
Num Hdonors
12
Tcm Name En
Leafy Crazyweed
Drug Likeness
0.106
Num Hacceptors
18
Isomeric Smiles
C[C@H](CC[C@@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)O)O)[C@H]4CC[C@@]5([C@@]4(CC[C@]67[C@H]5[C@H](C[C@@H]8[C@]6(C7)[C@H](C[C@@H](C8(C)C)O)O)O)C)C
Canonical Smiles
CC(CCC(C(C)(C)OC1C(C(C(C(O1)CO)OC2C(C(C(CO2)OC3C(C(CO3)(CO)O)O)O)O)O)O)O)C4CCC5(C4(CCC67C5C(CC8C6(C7)C(CC(C8(C)C)O)O)O)C)C
Molecular Weight
918.520
Molecular Weight
919.1 g/mol
Molecular Formula
C46H78O18
Molecular Formula
C46H78O18
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.977
Quantitative Estimate Of Drug Likeness（Qed）
0.106