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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4334
- Core Entity Id
- 8005
- Source Entity Count
- 1
- Preferred Name
- Fortuneine
- Name En
- Pubchem Id
- 124356362
- Smiles Canonical
- COC1CC23C(=CCN2CCCC4=CC(=C(C=C34)OC)OC)C=C1
- Molecular Formula
- C20H25NO3
- Molecular Weight
- 327.4240
- Inchikey
- FCYJGRFDMUVIHS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H25NO3/c1-22-16-7-6-15-8-10-21-9-4-5-14-11-18(23-2)19(24-3)12-17(14)20(15,21)13-16/h6-8,11-12,16H,4-5,9-10,13H2,1-3H3
- Isomeric Smiles
- COC1CC23C(=CCN2CCCC4=CC(=C(C=C34)OC)OC)C=C1
- Cas Id
- Ob Score
- Mol Logp
- 3.0622
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8540
- Polar Surface Area
- 30.9300
- Molecular Volume
- 267.1900
- Alogp
- 2.2990
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fortuneine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Epifortuneine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-epifortuneine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-epifortuneine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-epifortuneine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fortuneine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fortuneine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fortuneine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fortuneine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
fortuneine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
三尖杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN JIAN SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fortune PIumyew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-Epifortuneine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Epifortuneine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,13,15-pentaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,13,15-pentaene
Role
alias
Source
HERB_v2
Preferred
No
Name
87340-25-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
87340-25-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229007
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229007
Role
alias
Source
HERB_v2
Preferred
No
Name
Fortuneine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fortuneine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Epifortuneine三尖杉SAN JIAN SHANFortune PIumyew4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,13,15-pentaene87340-25-8CHEBI:229007
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008478HBIN026709
Tcmid
69157928
Sym Map
SMIT15414
Pub Chem
1243563621335646501381140275317075
Tcmbank
TCMBANKIN028563TCMBANKIN037640TCMBANKIN055863
Etcm Ingredient
3-EpifortuneineFortuneine
Itcmdb Generated
ITX-INGREDIENT-19274C6CE475ITX-INGREDIENT-6CEF92A2B283ITX-INGREDIENT-DD477DC6F9A3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.849224.02205
Jx
1.824061.87246
Jy
1.900381.9468
Bic
0.776960.80441
Cic
0.56290.67433
Phi
3.853734.0871
Sic
0.850920.87722
Log D
2.2992.714
Sc 0
2324
Sc 1
2627
Sc 2
3840
Type
Other ingredients
Alog P
2.2992.714
Chi 0
15.974316.7338
Chi 1
11.261911.723
Chi 2
10.24499.80723
In Ch I
InChI=1S/C20H25NO3/c1-22-16-7-6-15-8-10-21-9-4-5-14-11-18(23-2)19(24-3)12-17(14)20(15,21)13-16/h6-8,11-12,16H,4-5,9-10,13H2,1-3H3
Mol Wt
327.424
Pmi X
171.802246.867
Energy
56.4263.51
Sc 3 C
119
Sc 3 P
5761
Smiles
COC1CC23C(=CCN2CCCC4=CC(=C(C=C34)OC)OC)C=C1c12c(C([H])([H])C([H])([H])C([H])([H])N3[C@@]14C(C([H])=C([H])[C@]([H])(OC([H])([H])[H])C4([H])[H])=C([H])C3([H])[H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H]
Zagreb
128134
Chi 3 C
1.35831.56042
Chi 3 P
9.322289.79118
Chi V 0
13.912114.6716
Chi V 1
8.163888.64707
Chi V 2
6.385126.77104
Kappa 1
16.467417.4156
Kappa 2
6.718836.95749
Kappa 3
2.708522.73152
Mol Log P
3.062200000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
92.44897.039
Chi 3 Ch
0
Dipole X
-1.750782.66867
Dipole Y
0.93411.3433
Dipole Z
-0.771661.17142
Iac Mean
1.38431.40383
In Ch Ikey
FCYJGRFDMUVIHS-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
三尖杉
Admet Bbb
0.080.208
Chi V 3 C
0.777890.88584
Chi V 3 P
5.413895.76786
Es Sum D O
0
Es Sum T N
0
E Adj Equ
342.861363.865
E Adj Mag
474.842505.754
Hba Count
3
Hbd Count
0
Iac Total
64.576467.8309
Jurs Rasa
0.891990.89389
Jurs Rncg
0.218090.21977
Jurs Rncs
2.68455.00077
Jurs Rpcg
0.204160.20777
Jurs Rpcs
1.38071.55566
Jurs Rpsa
0.10610.108
Jurs Sasa
467.707498.758
Jurs Tasa
418.082444.891
Jurs Tpsa
49.625453.867
Num Atoms
2324
Num Bonds
2627
Num Rings
4
Shadow Xy
76.437287.8628
Shadow Xz
44.438548.4313
Shadow Yz
34.179651.9136
Shadow Nu
1.580062.85509
Tcm Name2
SAN JIAN SHAN
V Adj Equ
245.233258.546
V Adj Mag
296.423310.764
Mol2 Path
/TCM_database/2003_3d_all/2744.mol2/TCM_database/2003_3d_all/3130.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.498382.93083
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
16.85116.862
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.090316.0326
Kappa 2 Am
5.873716.11819
Kappa 3 Am
2.28882.32545
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
1
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.2994.361
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.2874.349
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.7866.809
Es Sum Dss C
1.3941.422
Es Sum S Ch3
5.1925.211
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.5632.606
Jurs Dpsa 1
45.777469.3113
Jurs Dpsa 3
34.063236.1233
Jurs Fnsa 1
0.430510.45106
Jurs Fnsa 2
-0.7446-0.77291
Jurs Fnsa 3
-0.05185-0.05291
Jurs Fpsa 1
0.548930.56948
Jurs Fpsa 2
0.282520.28819
Jurs Fpsa 3
0.019520.02098
Jurs Pnsa 1
210.965214.723
Jurs Pnsa 2
-361.491-371.375
Jurs Pnsa 3
-24.2469-26.3867
Jurs Ppsa 1
256.742284.035
Jurs Ppsa 3
9.736629.81629
Jurs Wnsa 1
107.09598.6698
Jurs Wnsa 2
-169.072-185.227
Jurs Wnsa 3
-11.3405-13.1606
Jurs Wpsa 1
120.08141.665
Jurs Wpsa 3
4.591154.85622
Num Pi Bonds
0
Tcm Name En
Fortune PIumyew
Admet Psa 2 D
30.142
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
3.1185.288
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.140.798
Es Sum Sss Nh
0
Es Sum Ssss C
-0.0970
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
2.2992.714
Admet Ext Ppb
0.2611110.824678
Drug Likeness
0.854
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
3
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
1
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
2325
Num Ring Bonds
2021
Organic Count
2324
Rad Of Gyration
2.365823.02572
Shadow Xyfrac
0.64150.64878
Shadow Xzfrac
0.589850.70281
Shadow Yzfrac
0.688420.72058
Strain Energy
23.9639.45
Es Count Ss Ch2
35
Es Count Ss Nh2
0
Es Count Sss Ch
13
Es Count Sss Nh
0
Es Count Ssss C
01
Es Count Ssss N
0
Molecular Mass
313.168327.183
Molecular Sasa
518.677541.211
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.390113.436
Shadow Ylength
10.079410.461
Shadow Zlength
4.705947.20863
Admet Bbb Level
1
Isomeric Smiles
COC1CC23C(=CCN2CCCC4=CC(=C(C=C34)OC)OC)C=C1
Molecular Savol
451.519469.934
Num Atom Classes
2324
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.14444-4.17235
Admet Solubility
-4.002-4.445
Canonical Smiles
COC1CC23C(=CCN2CCCC4=CC(=C(C=C34)OC)OC)C=C1
Herb Alias Names
Fortuneine4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,13,15-pentaene87340-25-8CHEBI:229007
Minimized Energy
24.0632.46
Molecular Weight
313.170327.180
Molecular Volume
267.19283.31
Molecular Weight
327.4 g/mol327.417
Molecule Formula
C20H25NO3
Num Macro Chains
0
Molecular Formula
C19H23NO3C20H25NO3
Molecular Formula
C20H25NO3
Molecular Formula
C20H25NO3
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
2324
Num Explicit Bonds
2627
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
29.8686
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.366-4.164
Admet Ext Hepatotoxic
-0.768848-2.06031
Admet Unknown Alog P98
0
Molecular Surface Area
324.75344.56
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
30.93
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.0550.057
Admet Ext Ppb Applicability#Md
13.81314.4215
Fda Maximum Daily Dose (Fdamdd)
0.9130.959
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.777415.1569
Admet Ext Ppb Applicability#Mdpvalue
0.0002391.4e-05
Molecular Fractional Polar Surface Area
0.0890.095
Admet Ext Hepatotoxic Applicability#Md
12.771712.8965
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000014.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0000053e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.8540.858