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Herb: 5Ingredient: 1Target: 13Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25273
- Core Entity Id
- 31284
- Source Entity Count
- 1
- Preferred Name
- Lysergol
- Name En
- Pubchem Id
- 14987
- Smiles Canonical
- CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)CO
- Molecular Formula
- C16H18N2O
- Molecular Weight
- 254.3330
- Inchikey
- BIXJFIJYBLJTMK-MEBBXXQBSA-N
- Inchi
- InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m1/s1
- Isomeric Smiles
- CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CO
- Cas Id
- 1413-67-8
- Ob Score
- 48.1080
- Mol Logp
- 2.0299
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8170
- Polar Surface Area
- 39.2600
- Molecular Volume
- 207.1700
- Alogp
- 1.9020
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
LYSERGOL
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lysergol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lysergol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lysergol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lysergol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(5alpha)-9,10-Didehydro-6-methylergoline-8beta-methanol
Role
alias
Source
TCMBank
Preferred
No
Name
(7-Methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinolin-9-yl)-methanol
Role
alias
Source
TCMBank
Preferred
No
Name
1413-67-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
1413-67-8
Role
alias
Source
TCMBank
Preferred
No
Name
1413-67-8
Role
alias
Source
HERB_v2
Preferred
No
Name
602-85-7
Role
alias
Source
HERB_v2
Preferred
No
Name
602-85-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Didehydro-6-methyl-8-hydroxymethylergoline
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Didehydro-6-methyl-8-hydroxymethylergoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon0_000797
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000057
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-196437
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_000582
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000528
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-602-85-7
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:60528
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:60528
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1331189
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL39947
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL39947
Role
alias
Source
HERB_v2
Preferred
No
Name
DivK1c_000515
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000515
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000515
Role
alias
Source
TCMBank
Preferred
No
Name
Lysergole
Role
alias
Source
HERB_v2
Preferred
No
Name
Lysergole
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001732
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001049075
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016520-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017367-01
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000515
Role
alias
Source
TCMBank
Preferred
No
Name
NTR684Z1AZ
Role
alias
Source
HERB_v2
Preferred
No
Name
NTR684Z1AZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phytochem 12: 2435 (1973)
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000454
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000454
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000454
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000454
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick_308
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000185
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000386913
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002467
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00316
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-NTR684Z1AZ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-NTR684Z1AZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC3873179
Role
alias
Source
TCMBank
Preferred
No
Name
[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
lysergol
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.
(5alpha)-9,10-Didehydro-6-methylergoline-8beta-methanol(7-Methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinolin-9-yl)-methanol1413-67-8602-85-79,10-Didehydro-6-methyl-8-hydroxymethylergolineACon0_000797ACon1_000057AIDS-196437BPBio1_000582BSPBio_000528CAS-602-85-7CHEBI:60528CHEMBL1331189CHEMBL39947DivK1c_000515IDI1_000515KBio1_000515LysergoleMEGxp0_001732MLS001049075NCGC00016520-01NCGC00017367-01NINDS_000515NTR684Z1AZPhytochem 12: 2435 (1973)Prestwick0_000454Prestwick1_000454Prestwick2_000454Prestwick3_000454Prestwick_308SMP1_000185SMR000386913SPBio_002467TNP00316UNII-NTR684Z1AZZINC3873179[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol牵牛子QIAN NIU ZILobedleaf Pharbitis Seed
Cross References
Trusted external identifiers retained for this final record.
Cas
1413-67-8
Herb
HBIN034032
Npass
NPC275305
Tcmid
13250
Tcmsp
MOL005261
Sym Map
SMIT07046SMIT16380
Pub Chem
14987
Tcmbank
TCMBANKIN019802TCMBANKIN056411
Etcm Ingredient
Lysergol
Itcmdb Generated
ITX-INGREDIENT-FC9EC3F84416ITX-INGREDIENT-06E958B92A61
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.0374
Jx
1.93272
Jy
1.97709
Bic
0.83983
Cic
0.21052
Phi
2.34454
Sic
0.95044
Log D
1.703
Sc 0
19
Sc 1
22
Sc 2
33
Alog P
1.902
Chi 0
12.9828
Chi 1
9.27518
Chi 2
8.55599
In Ch I
InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m1/s1
Mol Wt
254.333
Pmi X
116.557
Cas Id
1413-67-8
Energy
46.87
Sc 3 C
8
Sc 3 P
49
Smiles
CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)CO
Zagreb
110
Chi 3 C
1.29251
Chi 3 P
7.89733
Chi V 0
11.0572
Chi V 1
6.89821
Chi V 2
5.7662
Kappa 1
12.719
Kappa 2
4.77685
Kappa 3
1.9192
Mol Log P
2.0299
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
77.837
Chi 3 Ch
0
Dipole X
-0.97863
Dipole Y
0.02108
Dipole Z
-0.41812
Iac Mean
1.39705
In Ch Ikey
BIXJFIJYBLJTMK-MEBBXXQBSA-N
Is Chiral
0
Ob Score
48.10848.1082988348.108299
Suppress
1
Tcm Name
牵牛子
Admet Bbb
-0.187
Chi V 3 C
0.83276
Chi V 3 P
4.57506
Es Sum D O
0
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
0
Hbd Count
2
Iac Total
51.6911
Jurs Rasa
0.79673
Jurs Rncg
0.30784
Jurs Rncs
14.9088
Jurs Rpcg
0.35864
Jurs Rpcs
12.6469
Jurs Rpsa
0.20326
Jurs Sasa
412.58
Jurs Tasa
328.717
Jurs Tpsa
83.8624
Num Atoms
19
Num Bonds
22
Num Rings
4
Shadow Xy
70.873
Shadow Xz
36.3306
Shadow Yz
29.781
Shadow Nu
2.60269
Tcm Name2
QIAN NIU ZI
V Adj Equ
193.045
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/5046.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.06441
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
9.471
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.2637
Kappa 2 Am
3.95484
Kappa 3 Am
1.51838
Num Hdonors
2
Num Chains
2
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
8.616
Es Sum Aa Nh
3.374
Es Sum Aaa C
2.595
Es Sum Aas C
2.761
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.287
Es Sum Dss C
1.394
Es Sum S Ch3
2.164
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.379
Jurs Dpsa 1
-236.265
Jurs Dpsa 3
38.9257
Jurs Fnsa 1
0.78632
Jurs Fnsa 2
-1.01041
Jurs Fnsa 3
-0.08811
Jurs Fpsa 1
0.21367
Jurs Fpsa 2
0.0302
Jurs Fpsa 3
0.00623
Jurs Pnsa 1
324.423
Jurs Pnsa 2
-416.872
Jurs Pnsa 3
-36.3522
Jurs Ppsa 1
88.1571
Jurs Ppsa 3
2.57349
Jurs Wnsa 1
133.85
Jurs Wnsa 2
-171.993
Jurs Wnsa 3
-14.9982
Jurs Wpsa 1
36.3718
Jurs Wpsa 3
1.06177
Num Pi Bonds
0
Tcm Name En
Lobedleaf Pharbitis Seed
Admet Psa 2 D
39.223
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.244
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.711
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
1.902
Admet Ext Ppb
-5.59696
Drug Likeness
0.817
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
2
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
19
Organic Count
19
Rad Of Gyration
2.5284
Shadow Xyfrac
0.68533
Shadow Xzfrac
0.75358
Shadow Yzfrac
0.74951
Strain Energy
19.68
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
254.142
Molecular Sasa
436.973
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.2016
Shadow Ylength
9.23209
Shadow Zlength
4.30385
Admet Bbb Level
2
Isomeric Smiles
CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CO
Molecular Savol
381.426
Molecule Weight
254.36
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.43068
Admet Solubility
-3.335
Canonical Smiles
CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)CO
Herb Alias Names
602-85-7LysergoleNTR684Z1AZCHEBI:60528[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol1413-67-89,10-Didehydro-6-methyl-8-hydroxymethylergolineUNII-NTR684Z1AZCHEMBL39947
Minimized Energy
27.19
Molecular Weight
254.140
Molecular Volume
207.17
Molecular Weight
254.33
Num Macro Chains
0
Molecular Formula
C16H18N2O
Molecular Formula
C16H18N2O
Molecular Formula
C16H18N2O
Num Rotatable Bonds
1
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
7046.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
68.5988
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.75
Admet Ext Hepatotoxic
-10.6034
Admet Unknown Alog P98
0
Molecular Surface Area
254.93
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
39.26
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.156
Admet Ext Ppb Applicability#Md
12.3686
Fda Maximum Daily Dose (Fdamdd)
0.913
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.2262
Admet Ext Ppb Applicability#Mdpvalue
0.038396
Molecular Fractional Polar Surface Area
0.154
Admet Ext Hepatotoxic Applicability#Md
12.6554
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000009
Quantitative Estimate Of Drug Likeness（Qed）
0.817