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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22827
- Core Entity Id
- 28557
- Source Entity Count
- 1
- Preferred Name
- Isopenniclavine
- Name En
- Pubchem Id
- 12311156
- Smiles Canonical
- CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)(CO)O
- Molecular Formula
- C16H18N2O2
- Molecular Weight
- 270.3320
- Inchikey
- KCHBNRCSCHMJFD-GDBMZVCRSA-N
- Inchi
- InChI=1S/C16H18N2O2/c1-18-8-16(20,9-19)6-12-11-3-2-4-13-15(11)10(7-17-13)5-14(12)18/h2-4,6-7,14,17,19-20H,5,8-9H2,1H3/t14-,16-/m1/s1
- Isomeric Smiles
- CN1C[C@](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)(CO)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1448
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7280
- Polar Surface Area
- 59.4900
- Molecular Volume
- 213.0000
- Alogp
- 1.2880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isopenniclavine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isopenniclavine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isopenniclavine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isopenniclavine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
isopenniclavine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
478-92-2
Role
alias
Source
HERB_v2
Preferred
No
Name
478-92-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
478-92-2
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-DIDEHYDRO-8.BETA.-HYDROXY-6-METHYLERGOLINE-8-METHANOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-DIDEHYDRO-8.BETA.-HYDROXY-6-METHYLERGOLINE-8-METHANOL
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Didehydro-8-hydroxy-6-methylergoline-8-methanol (8beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Didehydro-8-hydroxy-6-methylergoline-8-methanol (8beta)-
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Didehydro-8-hydroxy-6-methylergoline-8-methanol (8beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
957F5HGG0I
Role
alias
Source
HERB_v2
Preferred
No
Name
957F5HGG0I
Role
alias
Source
TCMBank
Preferred
No
Name
957F5HGG0I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergoline-8-methanol, 9,10-didehydro-8-hydroxy-6-methyl-, (8beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergoline-8-methanol, 9,10-didehydro-8-hydroxy-6-methyl-, (8beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergoline-8-methanol, 9,10-didehydro-8-hydroxy-6-methyl-, (8beta)-
Role
alias
Source
TCMBank
Preferred
No
Name
Ergoline-8alpha-methanol, 9,10-dihydro-8-hydroxy-6-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Ergoline-8alpha-methanol, 9,10-dihydro-8-hydroxy-6-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergoline-8alpha-methanol, 9,10-dihydro-8-hydroxy-6-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopenniclavin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopenniclavin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopenniclavin
Role
alias
Source
TCMBank
Preferred
No
Name
Isopenniclavine
Role
alias
Source
TCMBank
Preferred
No
Name
J691.021A
Role
alias
Source
itcmdb_public
Preferred
No
Name
J691.021A
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-957F5HGG0I
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-957F5HGG0I
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-957F5HGG0I
Role
alias
Source
TCMBank
Preferred
No
Name
牵牛子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAN NIU ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lobedleaf Pharbitis Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
478-92-29,10-DIDEHYDRO-8.BETA.-HYDROXY-6-METHYLERGOLINE-8-METHANOL9,10-Didehydro-8-hydroxy-6-methylergoline-8-methanol (8beta)-957F5HGG0IErgoline-8-methanol, 9,10-didehydro-8-hydroxy-6-methyl-, (8beta)-Ergoline-8alpha-methanol, 9,10-dihydro-8-hydroxy-6-methyl-IsopenniclavinJ691.021AUNII-957F5HGG0I牵牛子QIAN NIU ZILobedleaf Pharbitis Seed
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031017
Npass
NPC19757
Tcmid
11579
Sym Map
SMIT16056
Pub Chem
12311156
Tcmbank
TCMBANKIN001384TCMBANKIN056248
Etcm Ingredient
Isopenniclavine
Itcmdb Generated
ITX-INGREDIENT-B820036DE7D0ITX-INGREDIENT-D669C15F0CAA
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.02192
Jx
1.94544
Jy
2.00128
Bic
0.8279
Cic
0.3
Phi
2.39588
Sic
0.93058
Log D
1.19
Sc 0
20
Sc 1
23
Sc 2
36
Type
Other ingredients
Alog P
1.288
Chi 0
13.9054
Chi 1
9.6111
Chi 2
9.38277
In Ch I
InChI=1S/C16H18N2O2/c1-18-8-16(20,9-19)6-12-11-3-2-4-13-15(11)10(7-17-13)5-14(12)18/h2-4,6-7,14,17,19-20H,5,8-9H2,1H3/t14-,16-/m1/s1
Mol Wt
270.332
Pmi X
107.554
Energy
46.81
Sc 3 C
11
Sc 3 P
52
Smiles
CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)(CO)O
Zagreb
118
Chi 3 C
2.01517
Chi 3 P
8.4062
Chi V 0
11.4271
Chi V 1
6.96777
Chi V 2
6.03845
Kappa 1
13.6484
Kappa 2
4.75
Kappa 3
2.03698
Mol Log P
1.1448
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
78.925
Chi 3 Ch
0
Dipole X
1.22281
Dipole Y
-0.91142
Dipole Z
-0.07059
Iac Mean
1.48322
In Ch Ikey
KCHBNRCSCHMJFD-GDBMZVCRSA-N
Is Chiral
0
Suppress
0
Tcm Name
牵牛子
Admet Bbb
-0.706
Chi V 3 C
1.1048
Chi V 3 P
4.62398
Es Sum D O
0
Es Sum T N
0
E Adj Equ
303.619
E Adj Mag
444.235
Hba Count
0
Hbd Count
2
Iac Total
56.3626
Jurs Rasa
0.72625
Jurs Rncg
0.24092
Jurs Rncs
10.6871
Jurs Rpcg
0.3972
Jurs Rpcs
0
Jurs Rpsa
0.27374
Jurs Sasa
422.688
Jurs Tasa
306.98
Jurs Tpsa
115.708
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
70.0888
Shadow Xz
41.5262
Shadow Yz
32.2496
Shadow Nu
2.16604
Tcm Name2
QIAN NIU ZI
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/4484.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.52674
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
19.947
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1459
Kappa 2 Am
3.94517
Kappa 3 Am
1.6258
Num Hdonors
3
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.307
Es Sum Aa Nh
3.321
Es Sum Aaa C
2.391
Es Sum Aas C
2.507
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.863
Es Sum Dss C
1.132
Es Sum S Ch3
2.009
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.139
Jurs Dpsa 1
-293.713
Jurs Dpsa 3
51.5297
Jurs Fnsa 1
0.84743
Jurs Fnsa 2
-1.3821
Jurs Fnsa 3
-0.11429
Jurs Fpsa 1
0.15256
Jurs Fpsa 2
0.0457
Jurs Fpsa 3
0.00762
Jurs Pnsa 1
358.2
Jurs Pnsa 2
-584.193
Jurs Pnsa 3
-48.3063
Jurs Ppsa 1
64.4875
Jurs Ppsa 3
3.22341
Jurs Wnsa 1
151.407
Jurs Wnsa 2
-246.931
Jurs Wnsa 3
-20.4185
Jurs Wpsa 1
27.2581
Jurs Wpsa 3
1.36249
Num Pi Bonds
0
Tcm Name En
Lobedleaf Pharbitis Seed
Admet Psa 2 D
60.038
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
1.164
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.273
Es Sum Sss Nh
0
Es Sum Ssss C
-1.143
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
1.288
Admet Ext Ppb
-6.40471
Drug Likeness
0.728
Es Count Aa Ch
4
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
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
18
Num Ring Bonds
19
Organic Count
20
Rad Of Gyration
2.64575
Shadow Xyfrac
0.6784
Shadow Xzfrac
0.64166
Shadow Yzfrac
0.67613
Strain Energy
19.88
Es Count Ss Ch2
3
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
270.137
Molecular Sasa
439.954
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.8397
Shadow Ylength
8.72603
Shadow Zlength
5.46604
Admet Bbb Level
3
Isomeric Smiles
CN1C[C@](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)(CO)O
Molecular Savol
384.599
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.73156
Admet Solubility
-2.54
Canonical Smiles
CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)(CO)O
Herb Alias Names
IsopenniclavinUNII-957F5HGG0I957F5HGG0I478-92-2Ergoline-8alpha-methanol, 9,10-dihydro-8-hydroxy-6-methyl-9,10-Didehydro-8-hydroxy-6-methylergoline-8-methanol (8beta)-J691.021AErgoline-8-methanol, 9,10-didehydro-8-hydroxy-6-methyl-, (8beta)-9,10-DIDEHYDRO-8.BETA.-HYDROXY-6-METHYLERGOLINE-8-METHANOL
Minimized Energy
26.93
Molecular Weight
270.140
Molecular Volume
213
Molecular Weight
270.33 g/mol
Molecule Formula
C16H18N2O
Num Macro Chains
0
Molecular Formula
C16H18N2O2
Molecular Formula
C16H18N2O2
Molecular Formula
C16H18N2O2
Num Rotatable Bonds
1
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
104.1
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.215
Admet Ext Hepatotoxic
-9.97399
Admet Unknown Alog P98
0
Molecular Surface Area
271.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
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
59.49
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.236
Admet Ext Ppb Applicability#Md
13.9447
Fda Maximum Daily Dose (Fdamdd)
0.937
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.4851
Admet Ext Ppb Applicability#Mdpvalue
0.000134
Molecular Fractional Polar Surface Area
0.219
Admet Ext Hepatotoxic Applicability#Md
12.7692
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000005
Quantitative Estimate Of Drug Likeness（Qed）
0.728