ITCMDBv1
IngredientID 29326

Penniclavin

C16H18N2O2

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Herb: 6Ingredient: 1Target: 12Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29326
Core Entity Id
35782
Source Entity Count
1
Preferred Name
Penniclavin
Name En
Pubchem Id
115247
Smiles Canonical
CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)(CO)O
Molecular Formula
C16H18N2O2
Molecular Weight
270.3320
Inchikey
KCHBNRCSCHMJFD-ZBFHGGJFSA-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
519-13-1
Ob Score
48.1548
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
216.0800
Alogp
1.2880

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Penniclavin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Penniclavin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Penniclavin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(6aR,9S)-9-(hydroxymethyl)-7-methyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aR,9S)-9-(hydroxymethyl)-7-methyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
28Z5OY3SFA
Role
alias
Source
itcmdb_public
Preferred
No
Name
28Z5OY3SFA
Role
alias
Source
HERB_v2
Preferred
No
Name
519-13-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
519-13-1
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Didehydro-8-hydroxy-6-methylergoline-8beta-methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Didehydro-8-hydroxy-6-methylergoline-8beta-methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301020153
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301020153
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergoline-8beta-methanol, 9,10-didehydro-8-hydroxy-6-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergoline-8beta-methanol, 9,10-didehydro-8-hydroxy-6-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
J13.978E
Role
alias
Source
itcmdb_public
Preferred
No
Name
J13.978E
Role
alias
Source
HERB_v2
Preferred
No
Name
Penniclavine
Role
alias
Source
HERB_v2
Preferred
No
Name
Penniclavine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-28Z5OY3SFA
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-28Z5OY3SFA
Role
alias
Source
itcmdb_public
Preferred
No
Name
麦角菌; 牵牛子; 裂叶牵牛; 叶脉银背藤; 铁棒锤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAI JIAO; QIAN NIU ZI; LIE YE QIAN NIU; YE MAI YIN BEI TENG; TIE BANG CHUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ergot; Lobedleaf Pharbitis Seed; Veined Argyreia; Pendulous Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(6aR,9S)-9-(hydroxymethyl)-7-methyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol28Z5OY3SFA519-13-19,10-Didehydro-8-hydroxy-6-methylergoline-8beta-methanolDTXSID301020153Ergoline-8beta-methanol, 9,10-didehydro-8-hydroxy-6-methyl-J13.978EPenniclavineUNII-28Z5OY3SFA麦角菌; 牵牛子; 裂叶牵牛; 叶脉银背藤; 铁棒锤MAI JIAO; QIAN NIU ZI; LIE YE QIAN NIU; YE MAI YIN BEI TENG; TIE BANG CHUIErgot; Lobedleaf Pharbitis Seed; Veined Argyreia; Pendulous Monkshood

Cross References

Trusted external identifiers retained for this final record.

Cas
519-13-1
Herb
HBIN039106HBIN039107
Npass
NPC113927
Tcmid
16795
Tcmsp
MOL005257
Sym Map
SMIT07042SMIT17124
Tcm Id
198023488
Pub Chem
115247
Tcmbank
TCMBANKIN052463TCMBANKIN061305
Etcm Ingredient
Penniclavine
Itcmdb Generated
ITX-INGREDIENT-1E3E84E7FBD3ITX-INGREDIENT-C065F71F8868

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
106.786
Cas Id
519-13-1
Energy
47.94
Sc 3 C
11
Sc 3 P
52
Smiles
c1([H])c([H])c([H])c2c(c(C([H])([H])[C@]3([H])C2=C([H])[C@@](O[H])(C([H])([H])O[H])C([H])([H])N3C([H])([H])[H])c([H])n4[H])c14
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
-1.38907
Dipole Y
-1.35787
Dipole Z
1.01339
Iac Mean
1.48322
In Ch Ikey
KCHBNRCSCHMJFD-ZBFHGGJFSA-N
Is Chiral
0
Ob Score
48.1548461948.155
Suppress
0
Tcm Name
麦角菌; 牵牛子; 裂叶牵牛; 叶脉银背藤; 铁棒锤
Admet Bbb
-0.706
Chi V 3 C
1.1048
Chi V 3 P
4.62397
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
0.73564
Jurs Rncg
0.24092
Jurs Rncs
11.0485
Jurs Rpcg
0.3972
Jurs Rpcs
0
Jurs Rpsa
0.26435
Jurs Sasa
423.862
Jurs Tasa
311.81
Jurs Tpsa
112.052
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
71.2872
Shadow Xz
41.6448
Shadow Yz
31.5352
Shadow Nu
2.29729
Tcm Name2
MAI JIAO; QIAN NIU ZI; LIE YE QIAN NIU; YE MAI YIN BEI TENG; TIE BANG CHUI
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/6687.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
2.19095
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
-286.675
Jurs Dpsa 3
50.6269
Jurs Fnsa 1
0.83817
Jurs Fnsa 2
-1.36699
Jurs Fnsa 3
-0.11106
Jurs Fpsa 1
0.16182
Jurs Fpsa 2
0.04848
Jurs Fpsa 3
0.00839
Jurs Pnsa 1
355.269
Jurs Pnsa 2
-579.412
Jurs Pnsa 3
-47.0704
Jurs Ppsa 1
68.5934
Jurs Ppsa 3
3.55649
Jurs Wnsa 1
150.585
Jurs Wnsa 2
-245.591
Jurs Wnsa 3
-19.9514
Jurs Wpsa 1
29.0741
Jurs Wpsa 3
1.50746
Num Pi Bonds
0
Tcm Name En
Ergot; Lobedleaf Pharbitis Seed; Veined Argyreia; Pendulous Monkshood
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
2.66524
Shadow Xyfrac
0.65519
Shadow Xzfrac
0.64277
Shadow Yzfrac
0.66584
Strain Energy
19.8
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
12.2
Shadow Ylength
8.91825
Shadow Zlength
5.3106
Admet Bbb Level
3
Isomeric Smiles
CN1C[C@@](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)(CO)O
Molecular Savol
384.599
Molecule Weight
270.36
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
Penniclavine519-13-128Z5OY3SFA(6aR,9S)-9-(hydroxymethyl)-7-methyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-olUNII-28Z5OY3SFA9,10-Didehydro-8-hydroxy-6-methylergoline-8beta-methanolDTXSID301020153Ergoline-8beta-methanol, 9,10-didehydro-8-hydroxy-6-methyl-J13.978E
Minimized Energy
28.14
Molecular Weight
270.140
Molecular Volume
216.08
Molecular Weight
270.326
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)
0.919
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