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
- 26976
- Core Entity Id
- 33175
- Source Entity Count
- 1
- Preferred Name
- Myriophylloside e
- Name En
- Pubchem Id
- 101273958
- 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(=C(C=C6)O)OC)O)C7=CC(=C(C=C7)O)O)O)O)O)O
- Molecular Formula
- C42H46O23
- Molecular Weight
- 918.8070
- Inchikey
- XUBGYPFCYRNEME-XWNOVQPWSA-N
- Inchi
- InChI=1S/C42H46O23/c1-15-29(50)33(54)34(55)40(59-15)60-18-11-22(47)28-25(12-18)61-36(17-5-7-19(44)21(46)10-17)38(32(28)53)64-42-39(30(51)23(48)14-58-42)65-41-35(56)37(31(52)26(13-43)62-41)63-27(49)8-4-16-3-6-20(45)24(9-16)57-2/h3-12,15,23,26,29-31,33-35,37,39-48,50-52,54-56H,13-14H2,1-2H3/b8-4+/t15-,23+,26+,29-,30-,31+,33+,34+,35+,37-,39+,40-,41-,42-/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(=C(C=C6)O)OC)O)C7=CC(=C(C=C7)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.5964
- Num H Donors
- 12
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Myriophylloside E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Myriophylloside E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Myriophylloside e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myriophylloside e
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
HBIN036145
Npass
NPC227229
Tcmid
15188
Pub Chem
101273958
Tcmbank
TCMBANKIN046995
Etcm Ingredient
Myriophylloside E
Itcmdb Generated
ITX-INGREDIENT-FF2A302D5C73
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H46O23/c1-15-29(50)33(54)34(55)40(59-15)60-18-11-22(47)28-25(12-18)61-36(17-5-7-19(44)21(46)10-17)38(32(28)53)64-42-39(30(51)23(48)14-58-42)65-41-35(56)37(31(52)26(13-43)62-41)63-27(49)8-4-16-3-6-20(45)24(9-16)57-2/h3-12,15,23,26,29-31,33-35,37,39-48,50-52,54-56H,13-14H2,1-2H3/b8-4+/t15-,23+,26+,29-,30-,31+,33+,34+,35+,37-,39+,40-,41-,42-/m0/s1
Mol Wt
918.8070000000006
Mol Log P
-1.596399999999999
In Ch Ikey
XUBGYPFCYRNEME-XWNOVQPWSA-N
Tcm Name
多叶棘豆
Tcm Name2
DUO YE JI DOU
Mol2 Path
/TCM_database/2007_3d_all/15196.mol2
Reference
4265
Num Hdonors
12
Tcm Name En
Leafy Crazyweed
Drug Likeness
0.043
Num Hacceptors
23
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(=C(C=C6)O)OC)O)C7=CC(=C(C=C7)O)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(=C(C=C6)O)OC)O)C7=CC(=C(C=C7)O)O)O)O)O)O
Molecular Weight
918.240
Molecular Weight
918.8 g/mol
Molecular Formula
C42H46O23
Molecular Formula
C42H46O23
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.043