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Herb: 12Ingredient: 1Target: 5Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25671
- Core Entity Id
- 31728
- Source Entity Count
- 1
- Preferred Name
- (+)-marmesin
- Name En
- Pubchem Id
- 334704
- Smiles Canonical
- CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1
- Molecular Formula
- C14H14O4
- Molecular Weight
- 246.2620
- Inchikey
- FWYSBEAFFPBAQU-LBPRGKRZSA-N
- Inchi
- InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1
- Isomeric Smiles
- CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O
- Cas Id
- Ob Score
- 50.2771
- Mol Logp
- 1.8674
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7800
- Polar Surface Area
- 55.7600
- Molecular Volume
- 190.0200
- Alogp
- 2.0290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Marmesin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-marmesin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-marmesin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-marmesin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Marmesin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Marmesin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
阿诺提花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
A NUO TI HUA JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Arnotti Pricklyash*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(7S)-marmesin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7S)-marmesin
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Marmesin
Role
alias
Source
itcmdb_public
Preferred
No
Name
13849-08-6
Role
alias
Source
HERB_v2
Preferred
No
Name
13849-08-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 5728
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 5728
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6695
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6695
Role
alias
Source
itcmdb_public
Preferred
No
Name
H5D33D6K5D
Role
alias
Source
HERB_v2
Preferred
No
Name
H5D33D6K5D
Role
alias
Source
itcmdb_public
Preferred
No
Name
MARMESIN, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Marmesin
Role
alias
Source
HERB_v2
Preferred
No
Name
S-(+)-Marmesin
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-MarmesinMarmesin阿诺提花椒A NUO TI HUA JIAOArnotti Pricklyash*(7S)-marmesin(S)-Marmesin13849-08-6CCRIS 5728CHEBI:6695H5D33D6K5DMARMESIN, (+)-S-(+)-Marmesin
Cross References
Trusted external identifiers retained for this final record.
Cas
13849-08-6
Herb
HBIN034505
Npass
NPC98179
Tcmid
1356432987
Tcmsp
MOL001944
Sym Map
SMIT04279SMIT19665
Tcm Id
11780117812803
Pub Chem
334704
Tcmbank
TCMBANKIN026785TCMBANKIN054907
Etcm Ingredient
Marmesin
Itcmdb Generated
ITX-INGREDIENT-3AE13CC6A6B5ITX-INGREDIENT-50A876BF9AEFITX-INGREDIENT-E42C1546D741
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.30827
Jx
1.90369
Jy
1.99264
Bic
0.71239
Cic
0.86165
Phi
2.41486
Sic
0.79336
Log D
2.029
Sc 0
18
Sc 1
20
Sc 2
31
Type
Blood ingredients
Alog P
2.029
Chi 0
12.9138
Chi 1
8.43167
Chi 2
8.96429
In Ch I
InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1
Mol Wt
246.262
Pmi X
47.0322
Energy
38.86
Sc 3 C
10
Sc 3 P
39
Smiles
C1(=O)Oc(c([H])c(O[C@@](C(C([H])([H])[H])(O[H])C([H])([H])[H])([H])C2([H])[H])c2c3[H])c3C([H])=C1[H]CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O
Zagreb
102
Chi 3 C
2.4657
Chi 3 P
6.67898
Chi V 0
10.2658
Chi V 1
5.89166
Chi V 2
5.21646
Kappa 1
13.005
Kappa 2
4.52861
Kappa 3
2.52465
Mol Log P
1.8674
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
66.414
Chi 3 Ch
0
Dipole X
4.45443
Dipole Y
3.88809
Dipole Z
1.93369
Iac Mean
1.41856
In Ch Ikey
FWYSBEAFFPBAQU-LBPRGKRZSA-N
Is Chiral
0
Ob Score
50.27707459
Suppress
01
Tcm Name
阿诺提花椒
Admet Bbb
-0.412
Chi V 3 C
1.20517
Chi V 3 P
3.26492
Es Sum D O
11.159
Es Sum T N
0
E Adj Equ
248.885
E Adj Mag
369.16
Hba Count
3
Hbd Count
0
Iac Total
45.3941
Jurs Rasa
0.68892
Jurs Rncg
0.26996
Jurs Rncs
9.95053
Jurs Rpcg
0.43196
Jurs Rpcs
4.06891
Jurs Rpsa
0.31107
Jurs Sasa
411.233
Jurs Tasa
283.31
Jurs Tpsa
127.923
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
65.0151
Shadow Xz
44.3708
Shadow Yz
23.1236
Shadow Nu
2.55981
Tcm Name2
A NUO TI HUA JIAO
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/5216.mol2
Reference
2, 177, 551, 661, 1521, 3058, 3090, 3797, 3938, 4718
Chi V 3 Ch
0
Dipole Mag
6.2208
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
9.972
Es Sum Ss O
10.816
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.592
Kappa 2 Am
3.7498
Kappa 3 Am
2.0216
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.663
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.096
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.135
Es Sum Dss C
-0.376
Es Sum S Ch3
3.451
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-162.944
Jurs Dpsa 3
48.4496
Jurs Fnsa 1
0.69811
Jurs Fnsa 2
-1.0026
Jurs Fnsa 3
-0.10504
Jurs Fpsa 1
0.30188
Jurs Fpsa 2
0.20298
Jurs Fpsa 3
0.01277
Jurs Pnsa 1
287.089
Jurs Pnsa 2
-412.302
Jurs Pnsa 3
-43.1951
Jurs Ppsa 1
124.144
Jurs Ppsa 3
5.25448
Jurs Wnsa 1
118.061
Jurs Wnsa 2
-169.552
Jurs Wnsa 3
-17.7633
Jurs Wpsa 1
51.0523
Jurs Wpsa 3
2.16082
Num Pi Bonds
0
Tcm Name En
Arnotti Pricklyash*
Admet Psa 2 D
55.976
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.66
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.268
Es Sum Sss Nh
0
Es Sum Ssss C
-0.897
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.029
Admet Ext Ppb
-2.82632
Drug Likeness
0.78
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
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
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
3.02609
Shadow Xyfrac
0.73841
Shadow Xzfrac
0.62962
Shadow Yzfrac
0.67227
Strain Energy
24.51
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
246.089
Molecular Sasa
407.649
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4311
Shadow Ylength
6.55548
Shadow Zlength
5.24689
Admet Bbb Level
2
Isomeric Smiles
CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O
Molecular Savol
359.834
Molecule Weight
246.28
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.3906
Admet Solubility
-3.156
Canonical Smiles
CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O
Herb Alias Names
Marmesin13849-08-6S-(+)-Marmesin(S)-Marmesin(7S)-marmesinMARMESIN, (+)-CCRIS 5728CHEBI:6695H5D33D6K5D
Minimized Energy
14.35
Molecular Weight
246.090
Molecular Volume
190.02
Molecular Weight
246.259246.26 g/mol
Molecule Formula
C14H14O4
Num Macro Chains
0
Molecular Formula
C14H14O4
Molecular Formula
C14H14O4
Molecular Formula
C14H14O4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1504.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.884
Admet Ext Hepatotoxic
-2.04938
Admet Unknown Alog P98
0
Molecular Surface Area
243.13
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.223
Admet Ext Ppb Applicability#Md
12.3589
Fda Maximum Daily Dose (Fdamdd)
0.785
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.9567
Admet Ext Ppb Applicability#Mdpvalue
0.0394
Molecular Fractional Polar Surface Area
0.229
Admet Ext Hepatotoxic Applicability#Md
12.2264
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000063
Quantitative Estimate Of Drug Likeness（Qed）
0.780