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
- 25655
- Core Entity Id
- 31710
- Source Entity Count
- 1
- Preferred Name
- Marginatoside a
- Name En
- Pubchem Id
- 101647899
- Smiles Canonical
- CC1(C2CCC3=CC(C(CC3C2(CCC1OC4C(C(C(O4)CO)O)O)C)OC5C(C(C(CO5)O)O)O)(C)C=C)C
- Molecular Formula
- C30H48O10
- Molecular Weight
- 568.7040
- Inchikey
- VUECSBXQKFKTMK-AZQUCDCQSA-N
- Inchi
- InChI=1S/C30H48O10/c1-6-29(4)12-15-7-8-19-28(2,3)20(39-27-25(36)23(34)18(13-31)38-27)9-10-30(19,5)16(15)11-21(29)40-26-24(35)22(33)17(32)14-37-26/h6,12,16-27,31-36H,1,7-11,13-14H2,2-5H3/t16-,17-,18+,19-,20-,21+,22+,23+,24-,25-,26+,27+,29+,30+/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@H](C([C@H]1CCC3=C[C@]([C@H](C[C@@H]23)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)(C)C=C)(C)C)O[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0097
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Marginatoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Marginatoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Marginatoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
marginatoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
边缘鳞盖蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BIAN YUAN LIN GAI JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Marginate Microlepia; Margin Micro-squama Fern*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
边缘鳞盖蕨BIAN YUAN LIN GAI JUEMarginate Microlepia; Margin Micro-squama Fern*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034484
Tcmid
13554
Pub Chem
101647899
Tcmbank
TCMBANKIN018604TCMBANKIN053584
Etcm Ingredient
Marginatoside A
Itcmdb Generated
ITX-INGREDIENT-378F715C9FB1ITX-INGREDIENT-2A2F3DE6213C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O10/c1-6-29(4)12-15-7-8-19-28(2,3)20(39-27-25(36)23(34)18(13-31)38-27)9-10-30(19,5)16(15)11-21(29)40-26-24(35)22(33)17(32)14-37-26/h6,12,16-27,31-36H,1,7-11,13-14H2,2-5H3/t16-,17-,18+,19-,20-,21+,22+,23+,24-,25-,26+,27+,29+,30+/m1/s1
Mol Wt
568.7040000000004
Smiles
CC1(C2CCC3=CC(C(CC3C2(CCC1OC4C(C(C(O4)CO)O)O)C)OC5C(C(C(CO5)O)O)O)(C)C=C)C
Mol Log P
1.0097
In Ch Ikey
VUECSBXQKFKTMK-AZQUCDCQSA-N
Tcm Name
边缘鳞盖蕨
Tcm Name2
BIAN YUAN LIN GAI JUE
Mol2 Path
/TCM_database/2003_3d_all/5209.mol2
Reference
1245
Num Hdonors
6
Tcm Name En
Marginate Microlepia; Margin Micro-squama Fern*
Drug Likeness
0.256
Num Hacceptors
10
Isomeric Smiles
C[C@@]12CC[C@H](C([C@H]1CCC3=C[C@]([C@H](C[C@@H]23)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)(C)C=C)(C)C)O[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O
Canonical Smiles
CC1(C2CCC3=CC(C(CC3C2(CCC1OC4C(C(C(O4)CO)O)O)C)OC5C(C(C(CO5)O)O)O)(C)C=C)C
Molecular Weight
568.320
Molecular Weight
568.7 g/mol
Molecular Formula
C30H48O10
Molecular Formula
C30H48O10
Molecular Formula
C30H48O10
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.298
Quantitative Estimate Of Drug Likeness（Qed）
0.256