Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20983
- Core Entity Id
- 26508
- Source Entity Count
- 1
- Preferred Name
- Hainanmurpanin
- Name En
- Pubchem Id
- 5317952
- Smiles Canonical
- CC(C)C(=O)C(C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=O)C
- Molecular Formula
- C17H18O6
- Molecular Weight
- 318.3250
- Inchikey
- VLHOVPZUSXEINR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H18O6/c1-9(2)15(20)17(22-10(3)18)14-12(21-4)7-5-11-6-8-13(19)23-16(11)14/h5-9,17H,1-4H3
- Isomeric Smiles
- CC(C)C(=O)C(C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.6309
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hainanmurpanin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hainanmurpanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hainanmurpanin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hainanmurpanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hainanmurpanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-8-[1-(Acetyloxy)-3-methyl-2-oxobutyl]-7-methoxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-8-[1-(Acetyloxy)-3-methyl-2-oxobutyl]-7-methoxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Hainanmurpanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Hainanmurpanin
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one,8-[1-(acetyloxy)-3-methyl-2-oxobutyl]-7-methoxy-, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one,8-[1-(acetyloxy)-3-methyl-2-oxobutyl]-7-methoxy-, (+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
95360-22-8
Role
alias
Source
HERB_v2
Preferred
No
Name
95360-22-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_000749
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_000749
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962163
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962163
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:181255
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:181255
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3986
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3986
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000861
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000861
Role
alias
Source
HERB_v2
Preferred
No
Name
[1-(7-methoxy-2-oxochromen-8-yl)-3-methyl-2-oxobutyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[1-(7-methoxy-2-oxochromen-8-yl)-3-methyl-2-oxobutyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-8-[1-(Acetyloxy)-3-methyl-2-oxobutyl]-7-methoxy-2H-1-benzopyran-2-one(+)-Hainanmurpanin2H-1-Benzopyran-2-one,8-[1-(acetyloxy)-3-methyl-2-oxobutyl]-7-methoxy-, (+)-95360-22-8ACon1_000749AKOS032962163CHEBI:181255HY-N3986MEGxp0_000861[1-(7-methoxy-2-oxochromen-8-yl)-3-methyl-2-oxobutyl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028743
Npass
NPC60435
Tcmid
9192
Sym Map
SMIT24349
Pub Chem
5317952
Tcmbank
TCMBANKIN001400
Etcm Ingredient
Hainanmurpanin
Itcmdb Generated
ITX-INGREDIENT-26891C3150CCITX-INGREDIENT-7372BB729D5F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H18O6/c1-9(2)15(20)17(22-10(3)18)14-12(21-4)7-5-11-6-8-13(19)23-16(11)14/h5-9,17H,1-4H3
Mol Wt
318.325
Smiles
CC(C)C(=O)C(C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=O)C
Mol Log P
2.6309
Version
v2
In Ch Ikey
VLHOVPZUSXEINR-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.622
Num Hacceptors
6
Isomeric Smiles
CC(C)C(=O)C(C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=O)C
Canonical Smiles
CC(C)C(=O)C(C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=O)C
Herb Alias Names
95360-22-8[1-(7-methoxy-2-oxochromen-8-yl)-3-methyl-2-oxobutyl] acetate2H-1-Benzopyran-2-one,8-[1-(acetyloxy)-3-methyl-2-oxobutyl]-7-methoxy-, (+)-(+)-8-[1-(Acetyloxy)-3-methyl-2-oxobutyl]-7-methoxy-2H-1-benzopyran-2-one(+)-HainanmurpaninMEGxp0_000861ACon1_000749CHEBI:181255HY-N3986AKOS032962163
Molecular Weight
318.110
Molecular Weight
318.32 g/mol
Molecular Formula
C17H18O6
Molecular Formula
C17H18O6
Molecular Formula
C17H18O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.024
Quantitative Estimate Of Drug Likeness（Qed）
0.622