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
- 18282
- Core Entity Id
- 23498
- Source Entity Count
- 1
- Preferred Name
- Epimeredinoside a
- Name En
- Pubchem Id
- 11399576
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)OC)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)O)O
- Molecular Formula
- C31H40O15
- Molecular Weight
- 652.6460
- Inchikey
- QENWCQKJIZGISX-ZXLVUZSHSA-N
- Inchi
- InChI=1S/C31H40O15/c1-15-24(35)26(37)27(38)31(44-15)46-29-25(36)22(14-43-23(34)9-6-16-4-7-18(32)20(12-16)40-2)45-30(28(29)39)42-11-10-17-5-8-19(33)21(13-17)41-3/h4-9,12-13,15,22,24-33,35-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29-,30+,31-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)OC)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.4099
- Num H Donors
- 7
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Epimeredinoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Epimeredinoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
epimeredinoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025389
Npass
NPC59200
Tcmid
6964
Pub Chem
11399576
Tcmbank
TCMBANKIN043178
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H40O15/c1-15-24(35)26(37)27(38)31(44-15)46-29-25(36)22(14-43-23(34)9-6-16-4-7-18(32)20(12-16)40-2)45-30(28(29)39)42-11-10-17-5-8-19(33)21(13-17)41-3/h4-9,12-13,15,22,24-33,35-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29-,30+,31-/m0/s1
Mol Wt
652.6460000000006
Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)OC)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)O)O
Mol Log P
-0.409899999999999
In Ch Ikey
QENWCQKJIZGISX-ZXLVUZSHSA-N
Mol2 Path
/TCM_database/2007_3d_all/06965.mol2
Reference
4592
Num Hdonors
7
Drug Likeness
0.114
Num Hacceptors
15
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)OC)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)OC)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)O)O
Molecular Weight
652.6 g/mol
Molecular Formula
C31H40O15
Molecular Formula
C31H40O15
Num Rotatable Bonds
12