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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33219
- Core Entity Id
- 40117
- Source Entity Count
- 1
- Preferred Name
- Shihunine
- Name En
- Pubchem Id
- 168974
- Smiles Canonical
- CN1CCC[C@]12OC(=O)c1ccccc12
- Molecular Formula
- C12H13NO2
- Molecular Weight
- 203.2410
- Inchikey
- YWAAZZCPWLHJAN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H13NO2/c1-13-8-4-7-12(13)10-6-3-2-5-9(10)11(14)15-12/h2-3,5-6H,4,7-8H2,1H3
- Isomeric Smiles
- CN1CCCC12C3=CC=CC=C3C(=O)O2
- Cas Id
- 778670
- Ob Score
- Mol Logp
- 1.7354
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6010
- Polar Surface Area
- 29.5400
- Molecular Volume
- 167.0400
- Alogp
- 1.9570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Shihunine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Shihunine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Shihunine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
shihunine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
美花石斛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MEI HUA SHI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Loddiges Dendrobium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1'-methyl-3h-spiro[2-benzofuran-1,2'-pyrrolidin]-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1'-methyl-3h-spiro[2-benzofuran-1,2'-pyrrolidin]-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1'-methylspiro[2-benzofuran-3,2'-pyrrolidine]-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1'-methylspiro[2-benzofuran-3,2'-pyrrolidine]-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4031-12-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4031-12-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L52WC
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L52WC
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1Q6HM4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1Q6HM4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9132
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9132
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10960742
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10960742
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108285
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108285
Role
alias
Source
HERB_v2
Preferred
No
Name
Shihunin
Role
alias
Source
HERB_v2
Preferred
No
Name
Shihunin
Role
alias
Source
itcmdb_public
Preferred
No
Name
shihunin
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
美花石斛MEI HUA SHI HULoddiges Dendrobium1'-methyl-3h-spiro[2-benzofuran-1,2'-pyrrolidin]-3-one1'-methylspiro[2-benzofuran-3,2'-pyrrolidine]-1-one4031-12-3AC1L52WCAC1Q6HM4CHEBI:9132DTXSID10960742Q27108285Shihunin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043881HBIN043880
Npass
NPC152262
Tcmid
1978824696
Sym Map
SMIT26786
Tcm Id
991
Pub Chem
168974
Tcmbank
TCMBANKIN057238TCMBANKIN061370
Etcm Ingredient
shihunine
Itcmdb Generated
ITX-INGREDIENT-9A3B9EFBD20EITX-INGREDIENT-DE9B246627FCITX-INGREDIENT-4B9CFD3BCC4F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50689
Jx
2.11769
Jy
2.21261
Bic
0.79841
Cic
0.39999
Phi
1.75441
Sic
0.89761
Log D
0.488
Sc 0
15
Sc 1
17
Sc 2
26
Type
Other ingredients
Alog P
1.957
Chi 0
10.4663
Chi 1
7.23881
Chi 2
6.76265
In Ch I
InChI=1S/C12H13NO2/c1-13-8-4-7-12(13)10-6-3-2-5-9(10)11(14)15-12/h2-3,5-6H,4,7-8H2,1H3
Mol Wt
203.241
Pmi X
71.4833
Cas Id
778670
Energy
52.35
Sc 3 C
8
Sc 3 P
39
Smiles
c12c([C@]3(N(C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])OC1=O)c([H])c([H])c([H])c2[H]
Zagreb
86
Chi 3 C
1.21813
Chi 3 P
6.25158
Chi V 0
8.69443
Chi V 1
5.28032
Chi V 2
4.24459
Kappa 1
10.173
Kappa 2
3.5
Kappa 3
1.32544
Mol Log P
1.7354
Sc 3 Ch
0
Version
v2
Alog P Mr
56.655
Chi 3 Ch
0
Dipole X
-1.42649
Dipole Y
-0.45183
Dipole Z
0.59378
Iac Mean
1.48145
In Ch Ikey
YWAAZZCPWLHJAN-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
美花石斛
Admet Bbb
-0.017
Chi V 3 C
0.60553
Chi V 3 P
3.45515
Es Sum D O
11.723
Es Sum T N
0
E Adj Equ
196.499
E Adj Mag
296.423
Hba Count
2
Hbd Count
0
Iac Total
41.4807
Jurs Rasa
0.77905
Jurs Rncg
0.26015
Jurs Rncs
2.89898
Jurs Rpcg
0.56674
Jurs Rpcs
5.3385
Jurs Rpsa
0.22094
Jurs Sasa
351.878
Jurs Tasa
274.132
Jurs Tpsa
77.7459
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
51.2908
Shadow Xz
36.5954
Shadow Yz
29.8551
Shadow Nu
1.75606
Tcm Name2
MEI HUA SHI HU
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/7692.mol2
Reference
6, 189
Chi V 3 Ch
0
Dipole Mag
1.60983
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
5.579
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.06626
Kappa 2 Am
2.90265
Kappa 3 Am
1.04709
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.697
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.765
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.182
Es Sum S Ch3
2.016
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.135
Jurs Dpsa 1
-250.437
Jurs Dpsa 3
30.2515
Jurs Fnsa 1
0.85585
Jurs Fnsa 2
-0.9375
Jurs Fnsa 3
-0.07703
Jurs Fpsa 1
0.14414
Jurs Fpsa 2
0.07507
Jurs Fpsa 3
0.00894
Jurs Pnsa 1
301.158
Jurs Pnsa 2
-329.883
Jurs Pnsa 3
-27.1029
Jurs Ppsa 1
50.7205
Jurs Ppsa 3
3.14857
Jurs Wnsa 1
105.971
Jurs Wnsa 2
-116.079
Jurs Wnsa 3
-9.53693
Jurs Wpsa 1
17.8474
Jurs Wpsa 3
1.10791
Num Pi Bonds
0
Tcm Name En
Loddiges Dendrobium
Admet Psa 2 D
29.583
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.978
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.465
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
1.958
Admet Ext Ppb
-1.81937
Drug Likeness
0.601
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
15
Organic Count
15
Rad Of Gyration
2.02646
Shadow Xyfrac
0.64
Shadow Xzfrac
0.66642
Shadow Yzfrac
0.65418
Strain Energy
20.67
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
203.095
Molecular Sasa
365.011
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.81987
Shadow Ylength
8.16119
Shadow Zlength
5.59199
Admet Bbb Level
2
Isomeric Smiles
CN1CCCC12C3=CC=CC=C3C(=O)O2
Molecular Savol
319.983
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.258837
Admet Solubility
-3.396
Canonical Smiles
CN1CCCC12C3=CC=CC=C3C(=O)O2
Herb Alias Names
4031-12-3Shihunin1'-methylspiro[2-benzofuran-3,2'-pyrrolidine]-1-one1'-methyl-3h-spiro[2-benzofuran-1,2'-pyrrolidin]-3-oneAC1L52WCAC1Q6HM4CHEBI:9132DTXSID10960742Q27108285
Minimized Energy
31.68
Molecular Weight
203.090
Molecular Volume
167.04
Molecular Weight
203.237
Num Macro Chains
0
Molecular Formula
C12H13NO2
Molecular Formula
C12H13NO2
Molecular Formula
C12H13NO2
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
44.6464
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.767
Admet Ext Hepatotoxic
-7.79285
Admet Unknown Alog P98
0
Molecular Surface Area
201.15
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
3
Molecular Polar Surface Area
29.54
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.122
Admet Ext Ppb Applicability#Md
11.2374
Fda Maximum Daily Dose (Fdamdd)
0.232
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.5996
Admet Ext Ppb Applicability#Mdpvalue
0.366082
Molecular Fractional Polar Surface Area
0.146
Admet Ext Hepatotoxic Applicability#Md
9.15478
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.045229
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.380613
Quantitative Estimate Of Drug Likeness（Qed）
0.601