ITCMDBv1
IngredientID 26112

Methyl 6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate

C17H18O4

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Herb: 5Ingredient: 1Target: 12Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26112
Core Entity Id
32214
Source Entity Count
1
Preferred Name
Methyl 6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate
Name En
Pubchem Id
10779560
Smiles Canonical
CC1(CCC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C
Molecular Formula
C17H18O4
Molecular Weight
286.3270
Inchikey
AKPYYGWMASCNAF-UHFFFAOYSA-N
Inchi
InChI=1S/C17H18O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-7,18H,8-9H2,1-3H3
Isomeric Smiles
CC1(CCC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C
Cas Id
Ob Score
51.0940
Mol Logp
3.4356
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.8160
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Methyl 6-Hydroxy-2,2-Dimethyl-3,4-Dihydrobenzo[H]Chromene-5-Carboxylate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl 6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl 6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl 6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
60657-93-4
Role
alias
Source
HERB_v2
Preferred
No
Name
60657-93-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760370
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760370
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL459117
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL459117
Role
alias
Source
itcmdb_public
Preferred
No
Name
Compound TN1582(SC)
Role
alias
Source
HERB_v2
Preferred
No
Name
Compound TN1582(SC)
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7986
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7986
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 6-hydroxy-2,2-dimethyl-3,4-dihydro-2H-benzo[h]chromene-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 6-hydroxy-2,2-dimethyl-3,4-dihydro-2H-benzo[h]chromene-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13363941
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13363941
Role
alias
Source
HERB_v2
Preferred
No
Name
dihydromollugin
Role
alias
Source
itcmdb_public
Preferred
No
Name
dihydromollugin
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo(h)chromene-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo(h)chromene-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

60657-93-4AKOS040760370CHEMBL459117Compound TN1582(SC)HY-N7986Methyl 6-hydroxy-2,2-dimethyl-3,4-dihydro-2H-benzo[h]chromene-5-carboxylateSCHEMBL13363941dihydromolluginmethyl 6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo(h)chromene-5-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN035039
Npass
NPC211565
Tcmid
23999
Tcmsp
MOL006167
Sym Map
SMIT01972SMIT07826
Tcm Id
4882
Pub Chem
10779560
Tcmbank
TCMBANKIN059640

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C17H18O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-7,18H,8-9H2,1-3H3
Mol Wt
286.327
Smiles
CC1(CCC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C
Mol Log P
3.435600000000002
Version
v1,v2
In Ch Ikey
AKPYYGWMASCNAF-UHFFFAOYSA-N
Ob Score
51.09451.09401151.09401133
Suppress
0
Num Hdonors
1
Drug Likeness
0.816
Num Hacceptors
4
Isomeric Smiles
CC1(CCC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C
Molecule Weight
286.35
Canonical Smiles
CC1(CCC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C
Herb Alias Names
dihydromollugin60657-93-4Methyl 6-hydroxy-2,2-dimethyl-3,4-dihydro-2H-benzo[h]chromene-5-carboxylatemethyl 6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo(h)chromene-5-carboxylateCompound TN1582(SC)CHEMBL459117SCHEMBL13363941HY-N7986AKOS040760370
Molecular Weight
286.32 g/mol
Molecular Formula
C17H18O4
Molecular Formula
C17H18O4
Num Rotatable Bonds
1