ITCMDBv1
IngredientID 5226

(3r,4s)-3,4-dihydroxy-2,2,6-trimethyl-3,4-dihydropyrano[5,6-c]quinolin-5-one

C15H17NO4

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5226
Core Entity Id
8997
Source Entity Count
1
Preferred Name
(3r,4s)-3,4-dihydroxy-2,2,6-trimethyl-3,4-dihydropyrano[5,6-c]quinolin-5-one
Name En
Pubchem Id
21573064
Smiles Canonical
CC1(C(C(C2=C(O1)C3=CC=CC=C3N(C2=O)C)O)O)C
Molecular Formula
C15H17NO4
Molecular Weight
275.3040
Inchikey
HEUVGODFDJKJTP-WCQYABFASA-N
Inchi
InChI=1S/C15H17NO4/c1-15(2)13(18)11(17)10-12(20-15)8-6-4-5-7-9(8)16(3)14(10)19/h4-7,11,13,17-18H,1-3H3/t11-,13+/m0/s1
Isomeric Smiles
CC1([C@@H]([C@H](C2=C(O1)C3=CC=CC=C3N(C2=O)C)O)O)C
Cas Id
Ob Score
15.1719
Mol Logp
1.1038
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
0
Drug Likeness
0.7550
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(3R,4S)-3,4-Dihydroxy-2,2,6-Trimethyl-3,4-Dihydropyrano[5,6-C]Quinolin-5-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3R,4S)-3,4-dihydroxy-2,2,6-trimethyl-3,4-dihydropyrano[5,6-c]quinolin-5-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3r,4s)-3,4-dihydroxy-2,2,6-trimethyl-3,4-dihydropyrano[5,6-c]quinolin-5-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3r,4s)-3,4-dihydroxy-2,2,6-trimethyl-3,4-dihydropyrano[5,6-c]quinolin-5-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
HEUVGODFDJKJTP-WCQYABFASA-
Role
alias
Source
HERB_v2
Preferred
No
Name
HEUVGODFDJKJTP-WCQYABFASA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C15H17NO4/c1-15(2)13(18)11(17)10-12(20-15)8-6-4-5-7-9(8)16(3)14(10)19/h4-7,11,13,17-18H,1-3H3/t11-,13+/m0/s1
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C15H17NO4/c1-15(2)13(18)11(17)10-12(20-15)8-6-4-5-7-9(8)16(3)14(10)19/h4-7,11,13,17-18H,1-3H3/t11-,13+/m0/s1
Role
alias
Source
itcmdb_public
Preferred
No
Name
orixalone d
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

HEUVGODFDJKJTP-WCQYABFASA-InChI=1/C15H17NO4/c1-15(2)13(18)11(17)10-12(20-15)8-6-4-5-7-9(8)16(3)14(10)19/h4-7,11,13,17-18H,1-3H3/t11-,13+/m0/s1orixalone d

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009531HBIN038282
Npass
NPC255216
Tcmid
16191
Tcmsp
MOL008194
Sym Map
SMIT09513
Pub Chem
21573064
Tcmbank
TCMBANKIN030279TCMBANKIN042995

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C15H17NO4/c1-15(2)13(18)11(17)10-12(20-15)8-6-4-5-7-9(8)16(3)14(10)19/h4-7,11,13,17-18H,1-3H3/t11-,13+/m0/s1
Mol Wt
275.304
Smiles
CC1(C(C(C2=C(O1)C3=CC=CC=C3N(C2=O)C)O)O)C
Mol Log P
1.103799999999999
Version
v1,v2
In Ch Ikey
HEUVGODFDJKJTP-WCQYABFASA-N
Ob Score
15.1719009915.17190115.172
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/16202.mol2
Reference
4774
Num Hdonors
2
Drug Likeness
0.755
Num Hacceptors
5
Isomeric Smiles
CC1([C@@H]([C@H](C2=C(O1)C3=CC=CC=C3N(C2=O)C)O)O)C
Molecule Weight
275.33
Canonical Smiles
CC1(C(C(C2=C(O1)C3=CC=CC=C3N(C2=O)C)O)O)C
Herb Alias Names
HEUVGODFDJKJTP-WCQYABFASA-InChI=1/C15H17NO4/c1-15(2)13(18)11(17)10-12(20-15)8-6-4-5-7-9(8)16(3)14(10)19/h4-7,11,13,17-18H,1-3H3/t11-,13+/m0/s1
Molecular Weight
275.33
Molecular Formula
C15H17NO4
Molecular Formula
C15H17NO4
Num Rotatable Bonds
0