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
- 14981
- Core Entity Id
- 19816
- Source Entity Count
- 1
- Preferred Name
- Coelovirin a
- Name En
- Pubchem Id
- 132472119
- Smiles Canonical
- CCC(C)C(C(C(=O)O)O)(C(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)O
- Molecular Formula
- C21H30O12
- Molecular Weight
- 474.4590
- Inchikey
- HXJSMUHQCRYXNT-KBGHEYLISA-N
- Inchi
- InChI=1S/C21H30O12/c1-3-10(2)21(30,17(26)18(27)28)20(29)31-9-11-4-6-12(7-5-11)32-19-16(25)15(24)14(23)13(8-22)33-19/h4-7,10,13-17,19,22-26,30H,3,8-9H2,1-2H3,(H,27,28)/t10?,13-,14-,15+,16-,17-,19-,21-/m1/s1
- Isomeric Smiles
- CCC(C)[C@@]([C@@H](C(=O)O)O)(C(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.8688
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coelovirin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coelovirin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Coelovirin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coelovirin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
凹舌兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AO SHE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Frog Orchid
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(4-beta-D-Glucopyranosyloxybenzyl)-2-isobutyltartrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-beta-D-Glucopyranosyloxybenzyl)-2-isobutyltartrate
Role
alias
Source
HERB_v2
Preferred
No
Name
452963-01-8
Role
alias
Source
HERB_v2
Preferred
No
Name
452963-01-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, 4-((((2R)-2-((S)-carboxyhydroxymethyl)-2-hydroxy-4-methyl-1-oxopentyl)oxy)methyl)phenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, 4-((((2R)-2-((S)-carboxyhydroxymethyl)-2-hydroxy-4-methyl-1-oxopentyl)oxy)methyl)phenyl
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
凹舌兰AO SHE LANFrog Orchid1-(4-beta-D-Glucopyranosyloxybenzyl)-2-isobutyltartrate452963-01-8beta-D-Glucopyranoside, 4-((((2R)-2-((S)-carboxyhydroxymethyl)-2-hydroxy-4-methyl-1-oxopentyl)oxy)methyl)phenyl
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021228
Tcmid
3892
Pub Chem
132472119
Tcmbank
TCMBANKIN050174
Etcm Ingredient
Coelovirin A
Itcmdb Generated
ITX-INGREDIENT-8C510843FD56
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O12/c1-3-10(2)21(30,17(26)18(27)28)20(29)31-9-11-4-6-12(7-5-11)32-19-16(25)15(24)14(23)13(8-22)33-19/h4-7,10,13-17,19,22-26,30H,3,8-9H2,1-2H3,(H,27,28)/t10?,13-,14-,15+,16-,17-,19-,21-/m1/s1
Mol Wt
474.4590000000001
Mol Log P
-1.868799999999998
In Ch Ikey
HXJSMUHQCRYXNT-KBGHEYLISA-N
Tcm Name
凹舌兰
Tcm Name2
AO SHE LAN
Mol2 Path
/TCM_database/2007_3d_all/03892.mol2
Reference
2225
Num Hdonors
7
Tcm Name En
Frog Orchid
Drug Likeness
0.186
Num Hacceptors
11
Isomeric Smiles
CCC(C)[C@@]([C@@H](C(=O)O)O)(C(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Canonical Smiles
CCC(C)C(C(C(=O)O)O)(C(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)O
Herb Alias Names
1-(4-beta-D-Glucopyranosyloxybenzyl)-2-isobutyltartrate452963-01-8beta-D-Glucopyranoside, 4-((((2R)-2-((S)-carboxyhydroxymethyl)-2-hydroxy-4-methyl-1-oxopentyl)oxy)methyl)phenyl
Molecular Weight
474.170
Molecular Weight
474.5 g/mol
Molecular Formula
C21H30O12
Molecular Formula
C21H30O12
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.107