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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27492
- Core Entity Id
- 33745
- Source Entity Count
- 1
- Preferred Name
- Nepodin
- Name En
- Pubchem Id
- 100780
- Smiles Canonical
- CC1=CC2=C(C(=CC=C2)O)C(=C1C(=O)C)O
- Molecular Formula
- C13H12O3
- Molecular Weight
- 216.2360
- Inchikey
- DMLHPCALHMPJHS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3
- Isomeric Smiles
- CC1=CC2=C(C(=CC=C2)O)C(=C1C(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.7620
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7200
- Polar Surface Area
- 57.5300
- Molecular Volume
- 171.8400
- Alogp
- 2.4800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nepodin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nepodin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nepodin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(1,8-dihydroxy-3-methylnaphthalen-2-yl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(1,8-dihydroxy-3-methylnaphthalen-2-yl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Acetyl-1,8-dihydroxy-3-methylnaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Acetyl-1,8-dihydroxy-3-methylnaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
3785-24-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3785-24-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7520
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7520
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-(1,8-dihydroxy-3-methyl-2-naphthalenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanone, 1-(1,8-dihydroxy-3-methyl-2-naphthalenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
MUSIZINE
Role
alias
Source
HERB_v2
Preferred
No
Name
MUSIZINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Musizin
Role
alias
Source
HERB_v2
Preferred
No
Name
Musizin
Role
alias
Source
itcmdb_public
Preferred
No
Name
dianellidin
Role
alias
Source
HERB_v2
Preferred
No
Name
dianellidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
musizin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Acetyl-1,8-dihydroxy-3-methyl-naphthalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
羊蹄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Rumex japonicus
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YANG TI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
尼泊尔羊蹄;钝叶酸模;酸模;牛舌草;偶数里;羊蹄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NI BO ER YANG TI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nepal Dock ;Bluntleaf Dock;Glossy Buckthorn;Japanese Dock
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(1,8-dihydroxy-3-methylnaphthalen-2-yl)ethanone2-Acetyl-1,8-dihydroxy-3-methylnaphthalene3785-24-8CHEBI:7520Ethanone, 1-(1,8-dihydroxy-3-methyl-2-naphthalenyl)-MUSIZINEMusizindianellidin2-Acetyl-1,8-dihydroxy-3-methyl-naphthalene羊蹄Rumex japonicusYANG TI7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal尼泊尔羊蹄;钝叶酸模;酸模;牛舌草;偶数里;羊蹄NI BO ER YANG TINepal Dock ;Bluntleaf Dock;Glossy Buckthorn;Japanese Dock
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036779
Npass
NPC160499
Tcmid
15480
Tcm Id
20413233892340
Pub Chem
100780
Tcmbank
TCMBANKIN026589TCMBANKIN009546TCMBANKIN004176TCMBANKIN056759
Etcm Ingredient
2-Acetyl-1,8-dihydroxy-3-methyl-naphthalene
Itcmdb Generated
ITX-INGREDIENT-14D16D83E276ITX-INGREDIENT-371BCEB21693ITX-INGREDIENT-566B42A116CBITX-INGREDIENT-D5AD39881F34
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.5
Jx
2.90844
Jy
2.98341
Bic
0.76845
Cic
0.5
Phi
2.4971
Sic
0.875
Log D
2.479
Sc 0
16
Sc 1
17
Sc 2
25
Alog P
2.48
Chi 0
11.8699
Chi 1
7.51974
Chi 2
7.13908
In Ch I
InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3
Mol Wt
216.236
Pmi X
77.2649
Energy
34.55
Sc 3 C
7
Sc 3 P
34
Smiles
CC1=CC2=C(C(=CC=C2)O)C(=C1C(=O)C)O
Zagreb
84
37 Flag
37
Chi 3 C
1.38607
Chi 3 P
5.75142
Chi V 0
9.11207
Chi V 1
4.9727
Chi V 2
3.8485
C Count
13
Kappa 1
12.4567
Kappa 2
4.70399
Kappa 3
2.20415
Mol Log P
2.762020000000001
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
61.34
Chi 3 Ch
0
Dipole X
0.74793
Dipole Y
-2.06576
Dipole Z
-0.00048
Iac Mean
1.38306
In Ch Ikey
DMLHPCALHMPJHS-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
羊蹄
Admet Bbb
-0.32
Chi V 3 C
0.57518
Chi V 3 P
2.6667
Es Sum D O
11.4
Es Sum T N
0
E Adj Equ
192.054
E Adj Mag
282.193
Hba Count
1
Hbd Count
2
Iac Total
38.7258
Jurs Rasa
0.74159
Jurs Rncg
0.2774
Jurs Rncs
10.7002
Jurs Rpcg
0.37716
Jurs Rpcs
3.00613
Jurs Rpsa
0.2584
Jurs Sasa
367.373
Jurs Tasa
272.442
Jurs Tpsa
94.9315
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
62.8759
Shadow Xz
29.3936
Shadow Yz
22.084
Shadow Nu
3.13612
Tcm Name2
Rumex japonicus
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/羊蹄/Rumex japonicus/Structure/musizin.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
2.19698
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
19.678
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.7961
Kappa 2 Am
3.70075
Kappa 3 Am
1.63554
Num Hdonors
2
Num Chains
5
Num Rings3
0
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
6.752
Es Sum Aa Nh
0
Es Sum Aaa C
1.054
Es Sum Aas C
0.829
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.209
Es Sum S Ch3
3.16
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-300.229
Jurs Dpsa 3
43.3491
Jurs Fnsa 1
0.90861
Jurs Fnsa 2
-1.17972
Jurs Fnsa 3
-0.10959
Jurs Fpsa 1
0.09138
Jurs Fpsa 2
0.0393
Jurs Fpsa 3
0.00841
Jurs Pnsa 1
333.801
Jurs Pnsa 2
-433.396
Jurs Pnsa 3
-40.2587
Jurs Ppsa 1
33.5721
Jurs Ppsa 3
3.0904
Jurs Wnsa 1
122.629
Jurs Wnsa 2
-159.218
Jurs Wnsa 3
-14.79
Jurs Wpsa 1
12.3335
Jurs Wpsa 3
1.13533
Num Pi Bonds
0
Tcm Name En
YANG TI
Level1 Name
7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)
Admet Psa 2 D
58.931
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
2.48
Admet Ext Ppb
0.037735
Drug Likeness
0.72
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
2
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
3
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.38782
Shadow Xyfrac
0.72086
Shadow Xzfrac
0.81069
Shadow Yzfrac
0.79403
Strain Energy
30.42
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
216.079
Molecular Sasa
386.918
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.6633
Shadow Ylength
8.17968
Shadow Zlength
3.40016
Level1 Name En
hemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Admet Bbb Level
2
Isomeric Smiles
CC1=CC2=C(C(=CC=C2)O)C(=C1C(=O)C)O
Molecular Savol
343.041
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.21683
Admet Solubility
-2.78
Canonical Smiles
CC1=CC2=C(C(=CC=C2)O)C(=C1C(=O)C)O
Herb Alias Names
3785-24-8Musizindianellidin1-(1,8-dihydroxy-3-methylnaphthalen-2-yl)ethanoneEthanone, 1-(1,8-dihydroxy-3-methyl-2-naphthalenyl)-2-Acetyl-1,8-dihydroxy-3-methylnaphthalene1-(1,8-Dihydroxy-3-methyl-naphthalen-2-yl)-ethanoneMUSIZINECHEBI:7520
Minimized Energy
4.13
Molecular Weight
216.080
Molecular Volume
171.84
Molecular Weight
216.23 g/mol
Num Macro Chains
0
Molecular Formula
C13H12O3
Molecular Formula
C13H12O3
Molecular Formula
C13H12O3
Num Rotatable Bonds
1
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.8
Admet Ext Hepatotoxic
3.37954
Admet Unknown Alog P98
0
Molecular Surface Area
224.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.295
Admet Ext Ppb Applicability#Md
11.5087
Fda Maximum Daily Dose (Fdamdd)
0.677
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.8761
Admet Ext Ppb Applicability#Mdpvalue
0.244702
Molecular Fractional Polar Surface Area
0.256
Admet Ext Hepatotoxic Applicability#Md
11.5625
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000891
Quantitative Estimate Of Drug Likeness（Qed）
0.720