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
- 26974
- Core Entity Id
- 33173
- Source Entity Count
- 1
- Preferred Name
- Myriophylloside c
- Name En
- Pubchem Id
- 101273956
- 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)O)O)C7=CC(=C(C=C7)O)O)O)O)O)O
- Molecular Formula
- C41H44O23
- Molecular Weight
- 904.7800
- Inchikey
- SVVBJHNIZHTFRE-HAZKLMNYSA-N
- Inchi
- InChI=1S/C41H44O23/c1-14-28(50)32(54)33(55)39(58-14)59-17-10-22(47)27-24(11-17)60-35(16-4-6-19(44)21(46)9-16)37(31(27)53)63-41-38(29(51)23(48)13-57-41)64-40-34(56)36(30(52)25(12-42)61-40)62-26(49)7-3-15-2-5-18(43)20(45)8-15/h2-11,14,23,25,28-30,32-34,36,38-48,50-52,54-56H,12-13H2,1H3/b7-3+/t14-,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(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.8994
- Num H Donors
- 13
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Myriophylloside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Myriophylloside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myriophylloside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
myriophylloside c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036143
Npass
NPC199594
Tcmid
15186
Pub Chem
101273956
Tcmbank
TCMBANKIN042002
Etcm Ingredient
Myriophylloside C
Itcmdb Generated
ITX-INGREDIENT-4EF4A3FE6576
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H44O23/c1-14-28(50)32(54)33(55)39(58-14)59-17-10-22(47)27-24(11-17)60-35(16-4-6-19(44)21(46)9-16)37(31(27)53)63-41-38(29(51)23(48)13-57-41)64-40-34(56)36(30(52)25(12-42)61-40)62-26(49)7-3-15-2-5-18(43)20(45)8-15/h2-11,14,23,25,28-30,32-34,36,38-48,50-52,54-56H,12-13H2,1H3/b7-3+/t14-,23+,25+,28-,29-,30+,32+,33+,34+,36-,38+,39-,40-,41-/m0/s1
Mol Wt
904.7800000000007
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)O)O)C7=CC(=C(C=C7)O)O)O)O)O)O
Mol Log P
-1.8994
In Ch Ikey
SVVBJHNIZHTFRE-HAZKLMNYSA-N
Mol2 Path
/TCM_database/2007_3d_all/15194.mol2
Reference
4265
Num Hdonors
13
Drug Likeness
0.044
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)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(CO4)O)O)OC5C(C(C(C(O5)CO)O)OC(=O)C=CC6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O)O
Molecular Weight
904.230
Molecular Weight
904.8 g/mol
Molecular Formula
C41H44O23
Molecular Formula
C41H44O23
Molecular Formula
C41H44O23
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.044