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
- 26973
- Core Entity Id
- 33172
- Source Entity Count
- 1
- Preferred Name
- Myriophylloside b
- Name En
- Pubchem Id
- 101273955
- 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)C7=CC(=C(C=C7)O)O)O)O)O)O
- Molecular Formula
- C41H44O22
- Molecular Weight
- 888.7810
- Inchikey
- QIUHNGUYQSJPGC-XMWQFYGFSA-N
- Inchi
- InChI=1S/C41H44O22/c1-15-28(49)32(53)33(54)39(57-15)58-19-11-22(46)27-24(12-19)59-35(17-5-8-20(44)21(45)10-17)37(31(27)52)62-41-38(29(50)23(47)14-56-41)63-40-34(55)36(30(51)25(13-42)60-40)61-26(48)9-4-16-2-6-18(43)7-3-16/h2-12,15,23,25,28-30,32-34,36,38-47,49-51,53-55H,13-14H2,1H3/b9-4+/t15-,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)C7=CC(=C(C=C7)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.6050
- Num H Donors
- 12
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Myriophylloside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Myriophylloside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myriophylloside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
myriophylloside b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036142
Npass
NPC235275
Tcmid
15185
Pub Chem
101273955
Tcmbank
TCMBANKIN048759
Etcm Ingredient
Myriophylloside B
Itcmdb Generated
ITX-INGREDIENT-CEE46BB0651E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H44O22/c1-15-28(49)32(53)33(54)39(57-15)58-19-11-22(46)27-24(12-19)59-35(17-5-8-20(44)21(45)10-17)37(31(27)52)62-41-38(29(50)23(47)14-56-41)63-40-34(55)36(30(51)25(13-42)60-40)61-26(48)9-4-16-2-6-18(43)7-3-16/h2-12,15,23,25,28-30,32-34,36,38-47,49-51,53-55H,13-14H2,1H3/b9-4+/t15-,23+,25+,28-,29-,30+,32+,33+,34+,36-,38+,39-,40-,41-/m0/s1
Mol Wt
888.7810000000006
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)C7=CC(=C(C=C7)O)O)O)O)O)O
Mol Log P
-1.605
In Ch Ikey
QIUHNGUYQSJPGC-XMWQFYGFSA-N
Mol2 Path
/TCM_database/2007_3d_all/15193.mol2
Reference
4265
Num Hdonors
12
Drug Likeness
0.046
Num Hacceptors
22
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)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)C7=CC(=C(C=C7)O)O)O)O)O)O
Molecular Weight
888.230
Molecular Weight
888.8 g/mol
Molecular Formula
C41H44O22
Molecular Formula
C41H44O22
Molecular Formula
C41H44O22
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.046