ITCMDBv1
IngredientID 30563

Prebetanin

C24H26N2O16S

Back to Browse

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: 3Ingredient: 1Links: 3
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30563
Core Entity Id
37157
Source Entity Count
1
Preferred Name
Prebetanin
Name En
Pubchem Id
6325833
Smiles Canonical
C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)COS(=O)(=O)[O-])O)O)O)C(=O)O)C(=O)O)C(=O)O
Molecular Formula
C24H26N2O16S
Molecular Weight
630.5370
Inchikey
OZXPZOHWSFDUDY-RYGANQNKSA-N
Inchi
InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/t12-,14+,17-,18-,19+,20-,24-/m1/s1
Isomeric Smiles
C\1[C@@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)[O-])O)O)O)C(=O)O)C(=O)O)C(=O)O
Cas Id
Ob Score
Mol Logp
-2.8791
Num H Donors
8
Num H Acceptors
14
Num Rotatable Bonds
9
Drug Likeness
0.0770
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Prebetanin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Prebetanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Prebetanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
prebetanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13798-16-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
13798-16-8
Role
alias
Source
HERB_v2
Preferred
No
Name
C08567
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08567
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8367
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8367
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20422528
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20422528
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108061
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108061
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-[[(2S)-2-carboxy-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-[[(2S)-2-carboxy-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

13798-16-8C08567CHEBI:8367DTXSID20422528Q27108061[(2R,3S,4S,5R,6S)-6-[[(2S)-2-carboxy-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040665
Tcmid
17756
Pub Chem
6325833
Tcmbank
TCMBANKIN009708
Etcm Ingredient
Prebetanin
Itcmdb Generated
ITX-INGREDIENT-9A630D7E6424

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/t12-,14+,17-,18-,19+,20-,24-/m1/s1
Mol Wt
630.5370000000004
Smiles
C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)COS(=O)(=O)[O-])O)O)O)C(=O)O)C(=O)O)C(=O)O
Mol Log P
-2.879099999999995
In Ch Ikey
OZXPZOHWSFDUDY-RYGANQNKSA-N
Num Hdonors
8
Drug Likeness
0.077
Num Hacceptors
14
Isomeric Smiles
C\1[C@@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)[O-])O)O)O)C(=O)O)C(=O)O)C(=O)O
Canonical Smiles
C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)COS(=O)(=O)[O-])O)O)O)C(=O)O)C(=O)O)C(=O)O
Herb Alias Names
13798-16-8[(2R,3S,4S,5R,6S)-6-[[(2S)-2-carboxy-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfateC08567CHEBI:8367DTXSID20422528Q27108061
Molecular Weight
630.100
Molecular Weight
630.5 g/mol
Molecular Formula
C24H26N2O16S
Molecular Formula
C24H26N2O16S
Molecular Formula
C24H26N2O16S
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.087
Quantitative Estimate Of Drug Likeness（Qed）
0.084