ITCMDBv1
IngredientID 30631

Proacaciberin

C16H25NO10

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Relationship Network

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30631
Core Entity Id
37229
Source Entity Count
1
Preferred Name
Proacaciberin
Name En
Pubchem Id
656519
Smiles Canonical
CC(=C)C(C#N)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O
Molecular Formula
C16H25NO10
Molecular Weight
391.3730
Inchikey
BHUCUDQLYLLDIA-ZHFVSHRQSA-N
Inchi
InChI=1S/C16H25NO10/c1-6(2)8(3-17)26-16-14(23)12(21)11(20)9(27-16)5-25-15-13(22)10(19)7(18)4-24-15/h7-16,18-23H,1,4-5H2,2H3/t7-,8+,9+,10-,11+,12-,13+,14+,15-,16+/m0/s1
Isomeric Smiles
CC(=C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-3.2655
Num H Donors
6
Num H Acceptors
11
Num Rotatable Bonds
6
Drug Likeness
0.2500
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Proacaciberin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Proacaciberin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Proacaciberin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
proacaciberin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-3-methyl-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxybut-3-enenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-3-methyl-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl)oxymethyl)tetrahydropyran-2-yl)oxy-but-3-enenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-3-enenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-but-3-enenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
79197-21-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
79197-21-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1LCV4D
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1LCV4D
Role
alias
Source
HERB_v2
Preferred
No
Name
C08337
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08337
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8422
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8422
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108078
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108078
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S)-3-methyl-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxybut-3-enenitrile(2S)-3-methyl-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl)oxymethyl)tetrahydropyran-2-yl)oxy-but-3-enenitrile(2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-3-enenitrile(2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-but-3-enenitrile79197-21-0AC1LCV4DC08337CHEBI:8422Q27108078

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040738
Tcmid
17849
Pub Chem
656519
Tcmbank
TCMBANKIN021940
Etcm Ingredient
Proacaciberin
Itcmdb Generated
ITX-INGREDIENT-3E8BAE80877C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C16H25NO10/c1-6(2)8(3-17)26-16-14(23)12(21)11(20)9(27-16)5-25-15-13(22)10(19)7(18)4-24-15/h7-16,18-23H,1,4-5H2,2H3/t7-,8+,9+,10-,11+,12-,13+,14+,15-,16+/m0/s1
Mol Wt
391.3730000000001
Smiles
CC(=C)C(C#N)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O
Mol Log P
-3.265519999999996
In Ch Ikey
BHUCUDQLYLLDIA-ZHFVSHRQSA-N
Num Hdonors
6
Drug Likeness
0.25
Num Hacceptors
11
Isomeric Smiles
CC(=C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O
Canonical Smiles
CC(=C)C(C#N)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O
Herb Alias Names
(2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-3-enenitrileC0833779197-21-0(2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-but-3-enenitrileAC1LCV4D(2S)-3-methyl-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxybut-3-enenitrile(2S)-3-methyl-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl)oxymethyl)tetrahydropyran-2-yl)oxy-but-3-enenitrileCHEBI:8422Q27108078
Molecular Weight
391.150
Molecular Weight
391.37 g/mol
Molecular Formula
C16H25NO10
Molecular Formula
C16H25NO10
Molecular Formula
C16H25NO10
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.250