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Herb: 8Ingredient: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25872
- Core Entity Id
- 31948
- Source Entity Count
- 1
- Preferred Name
- Meranzin
- Name En
- Pubchem Id
- 1803558
- Smiles Canonical
- CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OC)C
- Molecular Formula
- C15H16O4
- Molecular Weight
- 260.2890
- Inchikey
- LSZONYLDFHGRDP-LBPRGKRZSA-N
- Inchi
- InChI=1S/C15H16O4/c1-15(2)12(19-15)8-10-11(17-3)6-4-9-5-7-13(16)18-14(9)10/h4-7,12H,8H2,1-3H3/t12-/m0/s1
- Isomeric Smiles
- CC1([C@@H](O1)CC2=C(C=CC3=C2OC(=O)C=C3)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 2.5215
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6280
- Polar Surface Area
- 48.0600
- Molecular Volume
- 216.7700
- Alogp
- 2.4380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Meranzin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Meranzin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Meranzin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Meranzin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Meranzin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Meranzin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
小叶九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO YE JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Littleleaf Common Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Meranzin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Meranzin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-Meranzin
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-Meranzin
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-8-((3,3-Dimethyloxiran-2-yl)methyl)-7-methoxy-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-8-((3,3-Dimethyloxiran-2-yl)methyl)-7-methoxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
23971-42-8
Role
alias
Source
HERB_v2
Preferred
No
Name
23971-42-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 8-[(3,3-dimethyloxiranyl)methyl]-7-methoxy-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 8-[(3,3-dimethyloxiranyl)methyl]-7-methoxy-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 8-[[(2S)-3,3-dimethyl-2-oxiranyl]methyl]-7-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 8-[[(2S)-3,3-dimethyl-2-oxiranyl]methyl]-7-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 8-[[(2S)-3,3-dimethyloxiranyl]methyl]-7-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 8-[[(2S)-3,3-dimethyloxiranyl]methyl]-7-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one,8-[(3,3-dimethyl-2-oxiranyl)methyl]-7-methoxy-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2H-1-Benzopyran-2-one,8-[(3,3-dimethyl-2-oxiranyl)methyl]-7-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
489-53-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
489-53-2
Role
alias
Source
TCMBank
Preferred
No
Name
8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxy-2H-chromen-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxy-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
8-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-7-methoxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-7-methoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1MXPBD
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MXPBD
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACM489532
Role
alias
Source
TCMBank
Preferred
No
Name
ACM489532
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS030488681
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS030488681
Role
alias
Source
TCMBank
Preferred
No
Name
BG00613907
Role
alias
Source
TCMBank
Preferred
No
Name
BG00613907
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL52267
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL52267
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin, 8-(2,3-epoxy-3-methylbutyl)-7-methoxy-, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumarin, 8-(2,3-epoxy-3-methylbutyl)-7-methoxy-, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
MCULE-6120837821
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-6120837821
Role
alias
Source
SymMap_v2
Preferred
No
Name
Merancin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Merancin
Role
alias
Source
HERB_v2
Preferred
No
Name
Merangin
Role
alias
Source
TCMBank
Preferred
No
Name
Merangin
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-002-509-445
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-002-509-445
Role
alias
Source
TCMBank
Preferred
No
Name
NP106
Role
alias
Source
SymMap_v2
Preferred
No
Name
NP106
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-03926
Role
alias
Source
SymMap_v2
Preferred
No
Name
STOCK1N-03926
Role
alias
Source
TCMBank
Preferred
No
Name
8-[[(2S)-3,3-Dimethyloxiran-2-Yl]Methyl]-7-Methoxy-Coumarin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
8-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-7-methoxy-coumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-[[(2s)-3,3-dimethyloxiran-2-yl]methyl]-7-methoxy-coumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8-((3,3-dimethyloxiran-2-yl)methyl)-7-methoxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-[[(2S)-3,3-Dimethyl-2-oxiranyl]methyl]-7-methoxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[[(2S)-3,3-dimethyl-2-oxiranyl]methyl]-7-methoxy-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
8-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-7-methoxy-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:174412
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC02154253
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
小叶九里香XIAO YE JIU LI XIANGLittleleaf Common Jasminorange(-)-Meranzin(R)-Meranzin(S)-8-((3,3-Dimethyloxiran-2-yl)methyl)-7-methoxy-2H-chromen-2-one23971-42-82H-1-Benzopyran-2-one, 8-[(3,3-dimethyloxiranyl)methyl]-7-methoxy-, (S)-2H-1-Benzopyran-2-one, 8-[[(2S)-3,3-dimethyl-2-oxiranyl]methyl]-7-methoxy-2H-1-Benzopyran-2-one, 8-[[(2S)-3,3-dimethyloxiranyl]methyl]-7-methoxy-2H-1-Benzopyran-2-one,8-[(3,3-dimethyl-2-oxiranyl)methyl]-7-methoxy-489-53-28-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxy-2H-chromen-2-one8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one8-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-7-methoxychromen-2-oneAC1MXPBDACM489532AKOS030488681BG00613907CHEMBL52267Coumarin, 8-(2,3-epoxy-3-methylbutyl)-7-methoxy-, (-)-MCULE-6120837821MerancinMeranginMolPort-002-509-445NP106STOCK1N-039268-[[(2S)-3,3-Dimethyloxiran-2-Yl]Methyl]-7-Methoxy-Coumarin8-((3,3-dimethyloxiran-2-yl)methyl)-7-methoxy-2H-chromen-2-one8-[[(2S)-3,3-Dimethyl-2-oxiranyl]methyl]-7-methoxy-2H-1-benzopyran-2-one8-[[(2S)-3,3-dimethyl-2-oxiranyl]methyl]-7-methoxy-2-chromenone8-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-7-methoxy-chromen-2-oneCHEBI:174412ZINC02154253
Cross References
Trusted external identifiers retained for this final record.
Cas
23971-42-8
Herb
HBIN034756HBIN013562
Npass
NPC33461NPC80170
Tcmid
13773
Tcmsp
MOL013382
Sym Map
SMIT16469SMIT14035
Pub Chem
18035583819217
Tcmbank
TCMBANKIN008942TCMBANKIN056497TCMBANKIN024189
Etcm Ingredient
Meranzin
Itcmdb Generated
ITX-INGREDIENT-4E12A35635C7ITX-INGREDIENT-E8B9ECA74F0E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72161
Jx
1.93013
Jy
2.02921
Bic
0.79175
Cic
0.52631
Phi
2.81577
Sic
0.8761
Log D
2.438
Sc 0
19
Sc 1
21
Sc 2
32
Type
Other ingredients
Alog P
2.438
Chi 0
13.621
Chi 1
9.00916
Chi 2
8.87702
In Ch I
InChI=1S/C15H16O4/c1-15(2)12(19-15)8-10-11(17-3)6-4-9-5-7-13(16)18-14(9)10/h4-7,12H,8H2,1-3H3/t12-/m0/s1
Mol Wt
260.289
Pmi X
114.204
Energy
69.7
Sc 3 C
10
Sc 3 P
40
Smiles
CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OC)Cc1([H])c([H])c(C([H])=C([H])C(=O)O2)c2c(C([H])([H])[C@]3([H])C(C([H])([H])[H])(C([H])([H])[H])O3)c1OC([H])([H])[H]
Zagreb
106
Chi 3 C
2.08898
Chi 3 P
6.96845
Chi V 0
11.2269
Chi V 1
6.28641
Chi V 2
5.33322
Kappa 1
13.9592
Kappa 2
5.08007
Kappa 3
2.88
Mol Log P
2.521500000000001
Sc 3 Ch
1
Version
v1,v2
Alog P Mr
71.165
Chi 3 Ch
0.20412
Dipole X
2.99144
Dipole Y
2.82818
Dipole Z
0.32595
Iac Mean
1.39775
In Ch Ikey
LSZONYLDFHGRDP-LBPRGKRZSA-N
Is Chiral
0
Suppress
0
Tcm Name
小叶九里香
Admet Bbb
-0.098
Chi V 3 C
1.14162
Chi V 3 P
3.50535
Es Sum D O
11.425
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
4
Hbd Count
0
Iac Total
48.9215
Jurs Rasa
0.75824
Jurs Rncg
0.25373
Jurs Rncs
7.99286
Jurs Rpcg
0.39595
Jurs Rpcs
3.82531
Jurs Rpsa
0.24175
Jurs Sasa
433.524
Jurs Tasa
328.717
Jurs Tpsa
104.807
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
70.8634
Shadow Xz
43.4569
Shadow Yz
30.3052
Shadow Nu
2.19068
Tcm Name2
XIAO YE JIU LI XIANG
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/5313.mol2
Reference
1272
Chi V 3 Ch
0.11785
Dipole Mag
4.1296
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
16.325
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.5391
Kappa 2 Am
4.26664
Kappa 3 Am
2.34387
Num Hdonors
0
Num Chains
5
Num Rings3
1
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.784
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.119
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.193
Es Sum Dss C
-0.35
Es Sum S Ch3
5.709
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-126.303
Jurs Dpsa 3
43.7514
Jurs Fnsa 1
0.64566
Jurs Fnsa 2
-0.93207
Jurs Fnsa 3
-0.08174
Jurs Fpsa 1
0.35433
Jurs Fpsa 2
0.25992
Jurs Fpsa 3
0.01918
Jurs Pnsa 1
279.913
Jurs Pnsa 2
-404.072
Jurs Pnsa 3
-35.4345
Jurs Ppsa 1
153.611
Jurs Ppsa 3
8.31685
Jurs Wnsa 1
121.349
Jurs Wnsa 2
-175.175
Jurs Wnsa 3
-15.3617
Jurs Wpsa 1
66.5939
Jurs Wpsa 3
3.60555
Num Pi Bonds
0
Tcm Name En
Littleleaf Common Jasminorange
Admet Psa 2 D
44.091
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.681
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.136
Es Sum Sss Nh
0
Es Sum Ssss C
-0.109
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
2.438
Admet Ext Ppb
-0.796287
Drug Likeness
0.628
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
14
Organic Count
19
Rad Of Gyration
2.79901
Shadow Xyfrac
0.65331
Shadow Xzfrac
0.61466
Shadow Yzfrac
0.61206
Strain Energy
24.28
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
260.105
Molecular Sasa
434.199
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4451
Shadow Ylength
8.71561
Shadow Zlength
5.68091
Admet Bbb Level
2
Isomeric Smiles
CC1([C@@H](O1)CC2=C(C=CC3=C2OC(=O)C=C3)OC)C
Molecular Savol
381.52
Molecule Weight
260.31
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.35164
Admet Solubility
-3.805
Canonical Smiles
CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OC)C
Herb Alias Names
23971-42-8Merancin(-)-Meranzin8-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-7-methoxychromen-2-oneCoumarin, 8-(2,3-epoxy-3-methylbutyl)-7-methoxy-, (-)-(S)-8-((3,3-Dimethyloxiran-2-yl)methyl)-7-methoxy-2H-chromen-2-one2H-1-Benzopyran-2-one, 8-[(3,3-dimethyloxiranyl)methyl]-7-methoxy-, (S)-2H-1-Benzopyran-2-one, 8-[[(2S)-3,3-dimethyloxiranyl]methyl]-7-methoxy-2H-1-Benzopyran-2-one, 8-[[(2S)-3,3-dimethyl-2-oxiranyl]methyl]-7-methoxy-
Minimized Energy
45.42
Molecular Weight
260.100
Molecular Volume
216.77
Molecular Weight
260.28 g/mol260.285
Num Macro Chains
0
Molecular Formula
C15H16O4
Molecular Formula
C15H16O4
Molecular Formula
C15H16O4
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
61.5827
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.468
Admet Ext Hepatotoxic
-1.82438
Admet Unknown Alog P98
0
Molecular Surface Area
269.92
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
48.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.141
Admet Ext Ppb Applicability#Md
12.3275
Fda Maximum Daily Dose (Fdamdd)
0.167
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.9905
Admet Ext Ppb Applicability#Mdpvalue
0.042815
Molecular Fractional Polar Surface Area
0.178
Admet Ext Hepatotoxic Applicability#Md
13.0125
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000002
Quantitative Estimate Of Drug Likeness（Qed）
0.628