Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30776
- Core Entity Id
- 37388
- Source Entity Count
- 1
- Preferred Name
- Protogenkwanin-4'-glucoside
- Name En
- Pubchem Id
- 13965750
- Smiles Canonical
- COC1=CC(=C2C(=C1)OC(=CC2=O)C3(C=CC(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O
- Molecular Formula
- C22H24O11
- Molecular Weight
- 464.4230
- Inchikey
- ACGWJYPSNRKNPW-SRNLTMNISA-N
- Inchi
- InChI=1S/C22H24O11/c1-30-11-6-12(24)17-13(25)8-16(32-14(17)7-11)22(29)4-2-10(3-5-22)31-21-20(28)19(27)18(26)15(9-23)33-21/h2-8,10,15,18-21,23-24,26-29H,9H2,1H3/t10?,15-,18-,19+,20-,21-,22?/m1/s1
- Isomeric Smiles
- COC1=CC(=C2C(=C1)OC(=CC2=O)C3(C=CC(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.9941
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Protogenkwanin-4'-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Protogenkwanin-4'-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Protogenkwanin-4'-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Protogenkwanin-4'-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
星毛紫柄蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pseudophegopteris bukoensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
2-(4-beta-d-glucosyloxy-1-hydroxy-2,5-cyclohexadienyl)-5-hydroxy-7-methoxychromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-beta-d-glucosyloxy-1-hydroxy-2,5-cyclohexadienyl)-5-hydroxy-7-methoxychromone
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon0_001040
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon0_001040
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000166
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000166
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00386048-01!5-hydroxy-2-[1-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-2,5-dien-1-yl]-7-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00386048-01!5-hydroxy-2-[1-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-2,5-dien-1-yl]-7-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
星毛紫柄蕨Pseudophegopteris bukoensis2-(4-beta-d-glucosyloxy-1-hydroxy-2,5-cyclohexadienyl)-5-hydroxy-7-methoxychromoneACon0_001040MEGxp0_000166NCGC00386048-01!5-hydroxy-2-[1-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-2,5-dien-1-yl]-7-methoxychromen-4-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040921
Tcmid
17960
Pub Chem
13965750
Tcmbank
TCMBANKIN044724
Etcm Ingredient
Protogenkwanin-4'-glucoside
Itcmdb Generated
ITX-INGREDIENT-01E12E69DD85
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H24O11/c1-30-11-6-12(24)17-13(25)8-16(32-14(17)7-11)22(29)4-2-10(3-5-22)31-21-20(28)19(27)18(26)15(9-23)33-21/h2-8,10,15,18-21,23-24,26-29H,9H2,1H3/t10?,15-,18-,19+,20-,21-,22?/m1/s1
Mol Wt
464.4230000000001
Mol Log P
-0.9941000000000002
In Ch Ikey
ACGWJYPSNRKNPW-SRNLTMNISA-N
Tcm Name
星毛紫柄蕨
Tcm Name2
Pseudophegopteris bukoensis
Mol2 Path
/TCM_database/2007_3d_all/17974.mol2
Reference
1521
Num Hdonors
6
Drug Likeness
0.299
Num Hacceptors
11
Isomeric Smiles
COC1=CC(=C2C(=C1)OC(=CC2=O)C3(C=CC(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Canonical Smiles
COC1=CC(=C2C(=C1)OC(=CC2=O)C3(C=CC(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O
Herb Alias Names
MEGxp0_000166ACon0_0010402-(4-beta-d-glucosyloxy-1-hydroxy-2,5-cyclohexadienyl)-5-hydroxy-7-methoxychromoneNCGC00386048-01!5-hydroxy-2-[1-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-2,5-dien-1-yl]-7-methoxychromen-4-one
Molecular Weight
464.130
Molecular Formula
C22H24O11
Molecular Formula
C22H24O11
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.029
Quantitative Estimate Of Drug Likeness（Qed）
0.299