Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26975
- Core Entity Id
- 33174
- Source Entity Count
- 1
- Preferred Name
- Myriophylloside d
- Name En
- Pubchem Id
- 101273957
- Smiles Canonical
- CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)CO)O)OC(=O)C=CC6=CC=CC=C6)O)C7=CC=C(C=C7)O)O)O)O)O
- Molecular Formula
- C41H44O20
- Molecular Weight
- 856.7830
- Inchikey
- GICGEEUSWZRBTF-VUVPMPMNSA-N
- Inchi
- InChI=1S/C41H44O20/c1-17-28(47)32(51)33(52)39(55-17)56-21-13-22(44)27-24(14-21)57-35(19-8-10-20(43)11-9-19)37(31(27)50)60-41-38(29(48)23(45)16-54-41)61-40-34(53)36(30(49)25(15-42)58-40)59-26(46)12-7-18-5-3-2-4-6-18/h2-14,17,23,25,28-30,32-34,36,38-45,47-49,51-53H,15-16H2,1H3/b12-7+/t17-,23+,25+,28-,29-,30+,32+,33+,34+,36-,38+,39-,40-,41-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)OC(=O)/C=C/C6=CC=CC=C6)O)C7=CC=C(C=C7)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.0162
- Num H Donors
- 10
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Myriophylloside D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Myriophylloside D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Myriophylloside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myriophylloside 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
HBIN036144
Npass
NPC98331
Tcmid
15187
Pub Chem
101273957
Tcmbank
TCMBANKIN039183
Etcm Ingredient
Myriophylloside D
Itcmdb Generated
ITX-INGREDIENT-6BF3A8EE01A4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H44O20/c1-17-28(47)32(51)33(52)39(55-17)56-21-13-22(44)27-24(14-21)57-35(19-8-10-20(43)11-9-19)37(31(27)50)60-41-38(29(48)23(45)16-54-41)61-40-34(53)36(30(49)25(15-42)58-40)59-26(46)12-7-18-5-3-2-4-6-18/h2-14,17,23,25,28-30,32-34,36,38-45,47-49,51-53H,15-16H2,1H3/b12-7+/t17-,23+,25+,28-,29-,30+,32+,33+,34+,36-,38+,39-,40-,41-/m0/s1
Mol Wt
856.7830000000006
Mol Log P
-1.016199999999998
In Ch Ikey
GICGEEUSWZRBTF-VUVPMPMNSA-N
Tcm Name
多叶棘豆
Tcm Name2
DUO YE JI DOU
Mol2 Path
/TCM_database/2007_3d_all/15195.mol2
Reference
4265
Num Hdonors
10
Tcm Name En
Leafy Crazyweed
Drug Likeness
0.064
Num Hacceptors
20
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)OC(=O)/C=C/C6=CC=CC=C6)O)C7=CC=C(C=C7)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)CO)O)OC(=O)C=CC6=CC=CC=C6)O)C7=CC=C(C=C7)O)O)O)O)O
Molecular Weight
856.240
Molecular Weight
856.8 g/mol
Molecular Formula
C41H44O20
Molecular Formula
C41H44O20
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.064