ITCMDBv1
IngredientID 31515

(r)-(+)-7-hydroxy-8-(2-hydroxy-3-methyl-3-butenyl)-2h-1-benzopyran-2-one

C14H14O4

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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31515
Core Entity Id
38217
Source Entity Count
1
Preferred Name
(r)-(+)-7-hydroxy-8-(2-hydroxy-3-methyl-3-butenyl)-2h-1-benzopyran-2-one
Name En
Pubchem Id
3873459
Smiles Canonical
CC(=CCOC1=C(C=C2C=CC(=O)OC2=C1)O)C
Molecular Formula
C14H14O4
Molecular Weight
246.2620
Inchikey
AWEFUQDNSBBNCR-UHFFFAOYSA-N
Inchi
InChI=1S/C14H14O4/c1-9(2)5-6-17-13-8-12-10(7-11(13)15)3-4-14(16)18-12/h3-5,7-8,15H,6H2,1-2H3
Isomeric Smiles
CC(=CCOC1=C(C=C2C=CC(=O)OC2=C1)O)C
Cas Id
Ob Score
Mol Logp
2.8436
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
0.6680
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(r)-(+)-7-hydroxy-8-(2-hydroxy-3-methyl-3-butenyl)-2h-1-benzopyran-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(r)-(+)-7-hydroxy-8-(2-hydroxy-3-methyl-3-butenyl)-2h-1-benzopyran-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
15870-91-4
Role
alias
Source
HERB_v2
Preferred
No
Name
15870-91-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxy-7-(isopentenyloxy)-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxy-7-(isopentenyloxy)-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxy-7-(3-methylbut-2-enoxy)chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-hydroxy-7-(3-methylbut-2-enoxy)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBio2_003658
Role
alias
Source
HERB_v2
Preferred
No
Name
KBio2_003658
Role
alias
Source
itcmdb_public
Preferred
No
Name
PRENYLETIN
Role
alias
Source
HERB_v2
Preferred
No
Name
PRENYLETIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
SpecPlus_000123
Role
alias
Source
HERB_v2
Preferred
No
Name
SpecPlus_000123
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum2_000250
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum2_000250
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum3_000034
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum3_000034
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum4_001315
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum4_001315
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_000610
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_000610
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-7-Hydroxy-6-(3-hydroxy-methyl-1-butenyl)-2H-1-benzo-pyran-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(z)-7-hydroxy-6-(3-hydroxy-methyl-1-butenyl)-2h-1-benzopyran-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
岩椒草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAN JIAO CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Chinaure
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

15870-91-46-Hydroxy-7-(isopentenyloxy)-2H-1-benzopyran-2-one6-hydroxy-7-(3-methylbut-2-enoxy)chromen-2-oneKBio2_003658PRENYLETINSpecPlus_000123Spectrum2_000250Spectrum3_000034Spectrum4_001315Spectrum_000610(Z)-7-Hydroxy-6-(3-hydroxy-methyl-1-butenyl)-2H-1-benzo-pyran-2-one(z)-7-hydroxy-6-(3-hydroxy-methyl-1-butenyl)-2h-1-benzopyran-2-one岩椒草YAN JIAO CAOWhite Chinaure

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN041823HBIN048801
Npass
NPC13067
Tcmid
1019410195
Pub Chem
3873459
Tcmbank
TCMBANKIN041989TCMBANKIN058904
Etcm Ingredient
(Z)-7-Hydroxy-6-(3-hydroxy-methyl-1-butenyl)-2H-1-benzo-pyran-2-one
Itcmdb Generated
ITX-INGREDIENT-371391227406ITX-INGREDIENT-675EA007BA5B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C14H14O4/c1-9(2)5-6-17-13-8-12-10(7-11(13)15)3-4-14(16)18-12/h3-5,7-8,15H,6H2,1-2H3
Mol Wt
246.262
Smiles
CC(=CCOC1=C(C=C2C=CC(=O)OC2=C1)O)C
Mol Log P
2.843600000000001
In Ch Ikey
AWEFUQDNSBBNCR-UHFFFAOYSA-N
Tcm Name
岩椒草
Tcm Name2
YAN JIAO CAO
Mol2 Path
/TCM_database/2007_3d_all/10196.mol2
Reference
2495
Num Hdonors
1
Tcm Name En
White Chinaure
Drug Likeness
0.668
Num Hacceptors
4
Isomeric Smiles
CC(=CCOC1=C(C=C2C=CC(=O)OC2=C1)O)C
Canonical Smiles
CC(=CCOC1=C(C=C2C=CC(=O)OC2=C1)O)C
Herb Alias Names
PRENYLETIN15870-91-46-hydroxy-7-(3-methylbut-2-enoxy)chromen-2-one6-Hydroxy-7-(isopentenyloxy)-2H-1-benzopyran-2-oneKBio2_003658Spectrum_000610SpecPlus_000123Spectrum2_000250Spectrum3_000034Spectrum4_001315
Molecular Weight
246.090
Molecular Formula
C14H14O4
Molecular Formula
C14H14O4
Molecular Formula
C14H14O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.459
Quantitative Estimate Of Drug Likeness（Qed）
0.797