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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14164
- Core Entity Id
- 18911
- Source Entity Count
- 1
- Preferred Name
- Chanoclavine
- Name En
- Pubchem Id
- 5281381
- Smiles Canonical
- CC(=CC1C(CC2=CNC3=CC=CC1=C23)[NH2+]C)CO
- Molecular Formula
- C16H20N2O
- Molecular Weight
- 256.3490
- Inchikey
- SAHHMCVYMGARBT-HEESEWQSSA-N
- Inchi
- InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1
- Isomeric Smiles
- C/C(=C\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)/CO
- Cas Id
- 479-04-9
- Ob Score
- 62.6397
- Mol Logp
- 2.3342
- Num H Donors
- 3
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7380
- Polar Surface Area
- 48.0500
- Molecular Volume
- 217.4600
- Alogp
- 2.2280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
CHANOCLAVINE
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
CHANOCLAVINE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chanoclavine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chanoclavine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chanoclavine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(R,R)-Chanoclavine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R,R)-Chanoclavine
Role
alias
Source
HERB_v2
Preferred
No
Name
11012-16-1
Role
alias
Source
TCMBank
Preferred
No
Name
1349-51-5
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-3-[4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]-2-propen-1-ol-, (4R-(4alpha,5beta (E)))-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propen-1-ol, 2-methyl-3-[1,3,4,5-tetrahydro-4-(methylamino)benz[cd]indol-5-yl]-, [4R-[4.alpha.,5.beta.(E)]]-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propen-1-ol, 2-methyl-3-[1,3,4,5-tetrahydro-4.beta.-(methylamino)benz[cd]indol-5.alpha.-yl]-
Role
alias
Source
TCMBank
Preferred
No
Name
2390-99-0
Role
alias
Source
TCMBank
Preferred
No
Name
2390-99-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2390-99-0
Role
alias
Source
HERB_v2
Preferred
No
Name
32X6F73RE2
Role
alias
Source
HERB_v2
Preferred
No
Name
32X6F73RE2
Role
alias
Source
itcmdb_public
Preferred
No
Name
479-04-9
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Secoergoline-8-methanol, 8,9-didehydro-6-methyl-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benz[cd]indole, 2-propen-1-ol deriv.
Role
alias
Source
TCMBank
Preferred
No
Name
C09131
Role
alias
Source
TCMBank
Preferred
No
Name
Chanoclavin-I
Role
alias
Source
TCMBank
Preferred
No
Name
Chanoclavin-I
Role
alias
Source
HERB_v2
Preferred
No
Name
Chanoclavin-I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chanoclavine I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chanoclavine-I
Role
alias
Source
HERB_v2
Preferred
No
Name
Chanoclavine-I
Role
alias
Source
TCMBank
Preferred
No
Name
Isochanoclavin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isochanoclavin
Role
alias
Source
TCMBank
Preferred
No
Name
Isochanoclavin
Role
alias
Source
itcmdb_public
Preferred
No
Name
SAHHMCVYMGARBT-UXBLZVDNSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL10822246
Role
alias
Source
TCMBank
Preferred
No
Name
Secaclavin
Role
alias
Source
HERB_v2
Preferred
No
Name
Secaclavin
Role
alias
Source
TCMBank
Preferred
No
Name
Secaclavin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Secaclavine
Role
alias
Source
HERB_v2
Preferred
No
Name
Secaclavine
Role
alias
Source
TCMBank
Preferred
No
Name
Secaclavine
Role
alias
Source
itcmdb_public
Preferred
No
Name
chanoclavine
Role
alias
Source
TCMBank
Preferred
No
Name
麦角菌;三色牵花;银叶薯;三色牵牛;青紫牵牛;麦角菌;牵牛子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAI JIAO;SAN SE QIAN NIU;YIN YE SHU;QING ZI QIAN NIU;MAI JIAO;QING ZI QIAN NIU;QIAN NIU ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ergot;Trichroism Morningglory* ;Silverleaf Morningglory* ;Trichroism Morningglory*;Violet Morningglory*;Silverleaf Morningglory*;Ergot;Violet Morningglory* ;Lobedleaf Pharbitis Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(R,R)-Chanoclavine11012-16-11349-51-52-Methyl-3-[4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]-2-propen-1-ol-, (4R-(4alpha,5beta (E)))-2-Propen-1-ol, 2-methyl-3-[1,3,4,5-tetrahydro-4-(methylamino)benz[cd]indol-5-yl]-, [4R-[4.alpha.,5.beta.(E)]]-2-Propen-1-ol, 2-methyl-3-[1,3,4,5-tetrahydro-4.beta.-(methylamino)benz[cd]indol-5.alpha.-yl]-2390-99-032X6F73RE2479-04-96,7-Secoergoline-8-methanol, 8,9-didehydro-6-methyl-, (E)-Benz[cd]indole, 2-propen-1-ol deriv.C09131Chanoclavin-IChanoclavine IChanoclavine-IIsochanoclavinSAHHMCVYMGARBT-UXBLZVDNSA-NSCHEMBL10822246SecaclavinSecaclavine麦角菌;三色牵花;银叶薯;三色牵牛;青紫牵牛;麦角菌;牵牛子MAI JIAO;SAN SE QIAN NIU;YIN YE SHU;QING ZI QIAN NIU;MAI JIAO;QING ZI QIAN NIU;QIAN NIU ZIErgot;Trichroism Morningglory* ;Silverleaf Morningglory* ;Trichroism Morningglory*;Violet Morningglory*;Silverleaf Morningglory*;Ergot;Violet Morningglory* ;Lobedleaf Pharbitis Seed
Cross References
Trusted external identifiers retained for this final record.
Cas
479-04-9
Herb
HBIN020224
Tcmid
3477
Tcmsp
MOL005260
Sym Map
SMIT07045SMIT14626
Pub Chem
528138171296212
Tcmbank
TCMBANKIN018664TCMBANKIN052451
Etcm Ingredient
CHANOCLAVINE
Itcmdb Generated
ITX-INGREDIENT-A2A47E0C1361ITX-INGREDIENT-E7C9EA6A1F69
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.93213
Jx
2.14026
Jy
2.18282
Bic
0.82696
Cic
0.31578
Phi
3.16837
Sic
0.92566
Log D
0.997
Sc 0
19
Sc 1
21
Sc 2
30
Alog P
2.228
Chi 0
13.4054
Chi 1
9.24071
Chi 2
8.08662
In Ch I
InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1
Mol Wt
256.349
Pmi X
118.071
Cas Id
479-04-9
Energy
45.03
Sc 3 C
7
Sc 3 P
43
Smiles
CC(=CC1C(CC2=CNC3=CC=CC1=C23)[NH2+]C)CO
Zagreb
102
Chi 3 C
1.17195
Chi 3 P
7.26044
Chi V 0
11.4029
Chi V 1
6.78564
Chi V 2
5.37992
Kappa 1
13.9592
Kappa 2
5.78
Kappa 3
2.49215
Mol Log P
2.3342
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
78.973
Chi 3 Ch
0
Dipole X
0.79974
Dipole Y
0.27163
Dipole Z
0.30629
Iac Mean
1.37672
In Ch Ikey
SAHHMCVYMGARBT-HEESEWQSSA-N
Is Chiral
0
Ob Score
62.6397477362.63974862.64
Suppress
1
Tcm Name
麦角菌;三色牵花;银叶薯;三色牵牛;青紫牵牛;麦角菌;牵牛子
Admet Bbb
-0.236
Chi V 3 C
0.73826
Chi V 3 P
4.1364
Es Sum D O
0
Es Sum T N
0
E Adj Equ
253.051
E Adj Mag
354.413
Hba Count
0
Hbd Count
3
Iac Total
53.6921
Jurs Rasa
0.8102
Jurs Rncg
0.28041
Jurs Rncs
13.0397
Jurs Rpcg
0.48979
Jurs Rpcs
18.6913
Jurs Rpsa
0.18979
Jurs Sasa
432.849
Jurs Tasa
350.696
Jurs Tpsa
82.1525
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
71.9347
Shadow Xz
43.4729
Shadow Yz
33.8669
Shadow Nu
2.326
Tcm Name2
MAI JIAO;SAN SE QIAN NIU;YIN YE SHU;QING ZI QIAN NIU;MAI JIAO;QING ZI QIAN NIU;QIAN NIU ZI
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/1324.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
0.89844
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
9.278
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.4536
Kappa 2 Am
4.83385
Kappa 3 Am
1.99013
Num Hdonors
3
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.554
Es Sum Aa Nh
3.354
Es Sum Aaa C
2.572
Es Sum Aas C
2.739
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.2
Es Sum Dss C
1.029
Es Sum S Ch3
3.997
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.416
Es Sum Sss N
0
Jurs Dpsa 1
-306.289
Jurs Dpsa 3
40.8035
Jurs Fnsa 1
0.8538
Jurs Fnsa 2
-1.19349
Jurs Fnsa 3
-0.08759
Jurs Fpsa 1
0.14619
Jurs Fpsa 2
0.01908
Jurs Fpsa 3
0.00668
Jurs Pnsa 1
369.569
Jurs Pnsa 2
-516.598
Jurs Pnsa 3
-37.9092
Jurs Ppsa 1
63.2799
Jurs Ppsa 3
2.89432
Jurs Wnsa 1
159.967
Jurs Wnsa 2
-223.609
Jurs Wnsa 3
-16.409
Jurs Wpsa 1
27.3906
Jurs Wpsa 3
1.2528
Num Pi Bonds
0
Tcm Name En
Ergot;Trichroism Morningglory* ;Silverleaf Morningglory* ;Trichroism Morningglory*;Violet Morningglory*;Silverleaf Morningglory*;Ergot;Violet Morningglory* ;Lobedleaf Pharbitis Seed
Admet Psa 2 D
48.68
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
1.149
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.707
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
3
Admet Alog P98
2.228
Admet Ext Ppb
-5.74411
Drug Likeness
0.738
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
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
14
Organic Count
19
Rad Of Gyration
2.58625
Shadow Xyfrac
0.60187
Shadow Xzfrac
0.6549
Shadow Yzfrac
0.6591
Strain Energy
20.69
Es Count Ss Ch2
2
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
256.158
Molecular Sasa
461.455
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4258
Shadow Ylength
9.61845
Shadow Zlength
5.34212
Admet Bbb Level
2
Isomeric Smiles
C/C(=C\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)/CO
Molecular Savol
401.276
Molecule Weight
256.38
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.06818
Admet Solubility
-3.188
Canonical Smiles
CC(=CC1C(CC2=CNC3=CC=CC1=C23)NC)CO
Herb Alias Names
Chanoclavine-IChanoclavin-I2390-99-0Isochanoclavin(R,R)-ChanoclavineChanoclavine I32X6F73RE2SecaclavinSecaclavine
Minimized Energy
24.34
Molecular Weight
256.160
Molecular Volume
217.46
Molecular Weight
256.34
Molecule Formula
C16H20N2O
Num Macro Chains
0
Molecular Formula
C16H20N2O
Molecular Formula
C16H20N2O
Molecular Formula
C16H20N2O
Num Rotatable Bonds
3
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
7045.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
88.561
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.957
Admet Ext Hepatotoxic
-9.49301
Admet Unknown Alog P98
0
Molecular Surface Area
273.14
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
3
Molecular Polar Surface Area
48.05
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.191
Admet Ext Ppb Applicability#Md
14.5303
Fda Maximum Daily Dose (Fdamdd)
0.949
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.6778
Admet Ext Ppb Applicability#Mdpvalue
0.000008
Molecular Fractional Polar Surface Area
0.175
Admet Ext Hepatotoxic Applicability#Md
12.9607
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000002
Quantitative Estimate Of Drug Likeness（Qed）
0.738