ITCMDBv1
IngredientID 31987

Rohitukine

C16H19NO5

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Relationship Network

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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31987
Core Entity Id
38743
Source Entity Count
1
Preferred Name
Rohitukine
Name En
Pubchem Id
13422573
Smiles Canonical
CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)C3CCN(CC3O)C
Molecular Formula
C16H19NO5
Molecular Weight
305.3300
Inchikey
MOCVYVBNJQIVOV-TVQRCGJNSA-N
Inchi
InChI=1S/C16H19NO5/c1-8-5-10(18)15-12(20)6-11(19)14(16(15)22-8)9-3-4-17(2)7-13(9)21/h5-6,9,13,19-21H,3-4,7H2,1-2H3/t9-,13+/m0/s1
Isomeric Smiles
CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)[C@H]3CCN(C[C@H]3O)C
Cas Id
Ob Score
Mol Logp
1.2926
Num H Donors
3
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.7350
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Rohitukine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rohitukine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rohitukine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7-Dihydroxy-8-((3S,4R)-3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-8-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]-2-methylchromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-8-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]-2-methylchromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methyl-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methyl-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-methyl-8-(4-(3-hydroxy-1-methyl)-piperidinyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-methyl-8-(4-(3-hydroxy-1-methyl)-piperidinyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methyl-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methylchromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methylchromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
71294-60-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
71294-60-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:156498
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:156498
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70540347
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70540347
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

5,7-Dihydroxy-8-((3S,4R)-3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-4H-chromen-4-one5,7-Dihydroxy-8-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]-2-methylchromen-4-one5,7-Dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methyl-4H-1-benzopyran-4-one5,7-dihydroxy-2-methyl-8-(4-(3-hydroxy-1-methyl)-piperidinyl)-4H-1-benzopyran-4-one5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methyl-4H-chromen-4-one5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methylchromen-4-one71294-60-5CHEBI:156498DTXSID70540347

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN042392
Npass
NPC129578
Tcmid
32619
Pub Chem
13422573
Tcmbank
TCMBANKIN014281

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C16H19NO5/c1-8-5-10(18)15-12(20)6-11(19)14(16(15)22-8)9-3-4-17(2)7-13(9)21/h5-6,9,13,19-21H,3-4,7H2,1-2H3/t9-,13+/m0/s1
Mol Wt
305.33
Smiles
CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)C3CCN(CC3O)C
Mol Log P
1.29262
In Ch Ikey
MOCVYVBNJQIVOV-TVQRCGJNSA-N
Num Hdonors
3
Drug Likeness
0.735
Num Hacceptors
6
Isomeric Smiles
CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)[C@H]3CCN(C[C@H]3O)C
Canonical Smiles
CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)C3CCN(CC3O)C
Herb Alias Names
71294-60-55,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methylchromen-4-oneCHEBI:156498DTXSID705403475,7-Dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methyl-4H-1-benzopyran-4-one5,7-dihydroxy-2-methyl-8-(4-(3-hydroxy-1-methyl)-piperidinyl)-4H-1-benzopyran-4-one5,7-Dihydroxy-8-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]-2-methylchromen-4-one5,7-Dihydroxy-8-((3S,4R)-3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-4H-chromen-4-one5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methyl-4H-chromen-4-one
Molecular Weight
305.32 g/mol
Molecular Formula
C16H19NO5
Molecular Formula
C16H19NO5
Num Rotatable Bonds
1