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
- 26977
- Core Entity Id
- 33176
- Source Entity Count
- 1
- Preferred Name
- Myriophylloside f
- Name En
- Pubchem Id
- 101273959
- Smiles Canonical
- CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)OC(=O)C=CC6=CC=C(C=C6)O)O)C7=CC(=C(C=C7)O)O)O)O)O)O
- Molecular Formula
- C42H46O23
- Molecular Weight
- 918.8070
- Inchikey
- AGJYYRZIGBGWFR-SMQKCCOFSA-N
- Inchi
- InChI=1S/C42H46O23/c1-15-28(50)32(54)34(56)40(58-15)59-19-11-22(48)27-23(12-19)60-36(17-5-8-20(46)21(47)10-17)38(31(27)53)64-42-39(33(55)29(51)24(13-43)62-42)65-41-35(57)37(30(52)25(14-44)61-41)63-26(49)9-4-16-2-6-18(45)7-3-16/h2-12,15,24-25,28-30,32-35,37,39-48,50-52,54-57H,13-14H2,1H3/b9-4+/t15-,24+,25+,28-,29+,30+,32+,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]([C@H](O4)CO)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)O)C7=CC(=C(C=C7)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.2441
- Num H Donors
- 13
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Myriophylloside F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Myriophylloside f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Myriophylloside f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
myriophylloside f
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036146
Npass
NPC228464
Tcmid
15189
Pub Chem
101273959
Tcmbank
TCMBANKIN047430
Etcm Ingredient
Myriophylloside F
Itcmdb Generated
ITX-INGREDIENT-C362E022454C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H46O23/c1-15-28(50)32(54)34(56)40(58-15)59-19-11-22(48)27-23(12-19)60-36(17-5-8-20(46)21(47)10-17)38(31(27)53)64-42-39(33(55)29(51)24(13-43)62-42)65-41-35(57)37(30(52)25(14-44)61-41)63-26(49)9-4-16-2-6-18(45)7-3-16/h2-12,15,24-25,28-30,32-35,37,39-48,50-52,54-57H,13-14H2,1H3/b9-4+/t15-,24+,25+,28-,29+,30+,32+,33-,34+,35+,37-,39+,40-,41-,42-/m0/s1
Mol Wt
918.8070000000006
Smiles
CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)OC(=O)C=CC6=CC=C(C=C6)O)O)C7=CC(=C(C=C7)O)O)O)O)O)O
Mol Log P
-2.244099999999997
In Ch Ikey
AGJYYRZIGBGWFR-SMQKCCOFSA-N
Mol2 Path
/TCM_database/2007_3d_all/15197.mol2
Reference
4265
Num Hdonors
13
Drug Likeness
0.041
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]([C@H](O4)CO)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)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(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)OC(=O)C=CC6=CC=C(C=C6)O)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
Molecular Formula
C42H46O23
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.041