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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10870
- Core Entity Id
- 15246
- Source Entity Count
- 1
- Preferred Name
- Anisatin
- Name En
- Pubchem Id
- 115121
- Smiles Canonical
- CC1CC(C2(C13CC(C(C24COC4=O)(C)O)OC(=O)C3O)O)O
- Molecular Formula
- C15H20O8
- Molecular Weight
- 328.3170
- Inchikey
- GEVWHIDSUOMVRI-QWNPAUMXSA-N
- Inchi
- InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,12+,13+,14+,15-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)[C@@H]3O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.9112
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3790
- Polar Surface Area
- 133.5200
- Molecular Volume
- 247.6400
- Alogp
- -1.7900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anisatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anisatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
anisatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
anisatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-Anisatin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Anisatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7,11-tetrahydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7,11-tetrahydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5230-87-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
5230-87-5
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL638960
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL638960
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, 4a-beta,5,6a,7,8,9-hexahydro-5,9a-dimethyl-1-alpha,5-beta,6a-beta,7-beta-tetrahydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, 4a-beta,5,6a,7,8,9-hexahydro-5,9a-dimethyl-1-alpha,5-beta,6a-beta,7-beta-tetrahydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-1,5,6a,7-tetrahydroxy-5,9-dimethyl-, (1R,3'S,4R,5R,6aR,7R,9R,9aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-1,5,6a,7-tetrahydroxy-5,9-dimethyl-, (1R,3'S,4R,5R,6aR,7R,9R,9aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-W9K8802FZL
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-W9K8802FZL
Role
alias
Source
itcmdb_public
Preferred
No
Name
W9K8802FZL
Role
alias
Source
itcmdb_public
Preferred
No
Name
W9K8802FZL
Role
alias
Source
HERB_v2
Preferred
No
Name
aniasatin
Role
alias
Source
HERB_v2
Preferred
No
Name
aniasatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
日本莽草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN MANG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Anisetree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Anisatin(1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7,11-tetrahydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione5230-87-5SCHEMBL638960Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, 4a-beta,5,6a,7,8,9-hexahydro-5,9a-dimethyl-1-alpha,5-beta,6a-beta,7-beta-tetrahydroxy-Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-1,5,6a,7-tetrahydroxy-5,9-dimethyl-, (1R,3'S,4R,5R,6aR,7R,9R,9aS)-UNII-W9K8802FZLW9K8802FZLaniasatin日本莽草RI BEN MANG CAOJapanese Anisetree
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016181
Npass
NPC259654
Tcmid
1283
Pub Chem
11512144575426
Tcmbank
TCMBANKIN047292TCMBANKIN053267
Etcm Ingredient
anisatin
Itcmdb Generated
ITX-INGREDIENT-F1849CC5A4E8ITX-INGREDIENT-1BC6477D9262
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.76226
Jx
1.95402
Jy
2.06783
Bic
0.7826
Cic
0.76129
Phi
2.72367
Sic
0.8317
Log D
-1.79
Sc 0
23
Sc 1
26
Sc 2
47
Alog P
-1.79
Chi 0
16.9996
Chi 1
10.5701
Chi 2
11.316
In Ch I
InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,12+,13+,14+,15-/m1/s1
Mol Wt
328.317
Pmi X
188.937
Energy
202.76
Sc 3 C
22
Sc 3 P
80
Smiles
CC1CC(C2(C13CC(C(C24COC4=O)(C)O)OC(=O)C3O)O)O
Zagreb
146
37 Flag
37
Chi 3 C
3.24226
Chi 3 P
11.3556
Chi V 0
12.8526
Chi V 1
7.75706
Chi V 2
7.62047
C Count
15
Kappa 1
16.4674
Kappa 2
4.39203
Kappa 3
1.375
Mol Log P
-1.911199999999999
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
71.91
Chi 3 Ch
0
Dipole X
1.12243
Dipole Y
-1.18438
Dipole Z
-0.86353
Iac Mean
1.49505
In Ch Ikey
GEVWHIDSUOMVRI-QWNPAUMXSA-N
Is Chiral
0
Tcm Name
日本莽草
Chi V 3 C
1.973
Chi V 3 P
7.05069
Es Sum D O
24.497
Es Sum T N
0
E Adj Equ
393.266
E Adj Mag
616.131
Hba Count
4
Hbd Count
2
Iac Total
64.2875
Jurs Rasa
0.42017
Jurs Rncg
0.13688
Jurs Rncs
4.63464
Jurs Rpcg
0.20934
Jurs Rpcs
0.91011
Jurs Rpsa
0.57982
Jurs Sasa
420.193
Jurs Tasa
176.556
Jurs Tpsa
243.637
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
66.1567
Shadow Xz
47.4588
Shadow Yz
42.9152
Shadow Nu
1.5499
Tcm Name2
RI BEN MANG CAO
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/17.温里药(11-13)/八角茴香/structure/anisatin.mol2
Reference
658, 900, 3046, 5505
Chi V 3 Ch
0
Dipole Mag
1.84615
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
43.666
Es Sum Ss O
10.004
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.6174
Kappa 2 Am
4.01118
Kappa 3 Am
1.23025
Num Hdonors
4
Num Chains
8
Num Rings3
0
Num Rings4
1
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.805
Es Sum S Ch3
3.012
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-301.845
Jurs Dpsa 3
90.3722
Jurs Fnsa 1
0.85917
Jurs Fnsa 2
-2.44811
Jurs Fnsa 3
-0.19845
Jurs Fpsa 1
0.14082
Jurs Fpsa 2
0.19571
Jurs Fpsa 3
0.01662
Jurs Pnsa 1
361.019
Jurs Pnsa 2
-1028.68
Jurs Pnsa 3
-83.386
Jurs Ppsa 1
59.1739
Jurs Ppsa 3
6.98625
Jurs Wnsa 1
151.698
Jurs Wnsa 2
-432.243
Jurs Wnsa 3
-35.0382
Jurs Wpsa 1
24.8645
Jurs Wpsa 3
2.93557
Num Pi Bonds
0
Tcm Name En
Japanese Anisetree
Admet Psa 2 D
135.723
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
4
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.24
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.58
Es Sum Sss Nh
0
Es Sum Ssss C
-7.391
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
4
Admet Alog P98
-1.79
Admet Ext Ppb
-8.22356
Drug Likeness
0.379
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
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
8
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
18
Organic Count
23
Rad Of Gyration
2.41425
Shadow Xyfrac
0.69026
Shadow Xzfrac
0.69852
Shadow Yzfrac
0.69399
Strain Energy
66.66
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
4
Es Count Ssss N
0
Molecular Mass
328.116
Molecular Sasa
422.687
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.2617
Shadow Ylength
9.33989
Shadow Zlength
6.62085
Admet Bbb Level
4
Isomeric Smiles
C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)[C@@H]3O)O)O
Molecular Savol
367.45
Num Atom Classes
23
Num Bridge Bonds
10
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.34956
Admet Solubility
-0.647
Canonical Smiles
CC1CC(C2(C13CC(C(C24COC4=O)(C)O)OC(=O)C3O)O)O
Herb Alias Names
5230-87-5aniasatinW9K8802FZL(-)-Anisatin(1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7,11-tetrahydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dioneUNII-W9K8802FZLSpiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, 4a-beta,5,6a,7,8,9-hexahydro-5,9a-dimethyl-1-alpha,5-beta,6a-beta,7-beta-tetrahydroxy-Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-1,5,6a,7-tetrahydroxy-5,9-dimethyl-, (1R,3'S,4R,5R,6aR,7R,9R,9aS)-SCHEMBL638960
Minimized Energy
136.1
Molecular Weight
328.120
Molecular Volume
247.64
Molecular Weight
328.31 g/mol
Num Macro Chains
0
Molecular Formula
C15H20O8
Molecular Formula
C15H20O8
Molecular Formula
C15H20O8
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
23
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
224.397
Num Bridge Head Atoms
2
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-0.222
Admet Ext Hepatotoxic
-5.36872
Admet Unknown Alog P98
0
Molecular Surface Area
304.74
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
133.52
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.53
Admet Ext Ppb Applicability#Md
12.044
Fda Maximum Daily Dose (Fdamdd)
0.299
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.8002
Admet Ext Ppb Applicability#Mdpvalue
0.085753
Molecular Fractional Polar Surface Area
0.438
Admet Ext Hepatotoxic Applicability#Md
9.09028
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004514
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.411969
Quantitative Estimate Of Drug Likeness（Qed）
0.379