ITCMDBv1
IngredientID 25756

(+)-mecambroline

C18H17NO3

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25756
Core Entity Id
31823
Source Entity Count
1
Preferred Name
(+)-mecambroline
Name En
Pubchem Id
442328
Smiles Canonical
CN1CCC2=CC3=C(C4=C2C1CC5=C4C=C(C=C5)O)OCO3
Molecular Formula
C18H17NO3
Molecular Weight
295.3380
Inchikey
DYAAXURJUVSJEZ-AWEZNQCLSA-N
Inchi
InChI=1S/C18H17NO3/c1-19-5-4-11-7-15-18(22-9-21-15)17-13-8-12(20)3-2-10(13)6-14(19)16(11)17/h2-3,7-8,14,20H,4-6,9H2,1H3/t14-/m0/s1
Isomeric Smiles
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C=C(C=C5)O)OCO3
Cas Id
Ob Score
Mol Logp
2.8730
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.8110
Polar Surface Area
41.9300
Molecular Volume
230.4900
Alogp
3.1260

Names

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

Name
(+)-mecambroline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-mecambroline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-mecambroline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-17-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-17-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3466-56-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3466-56-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09589
Role
alias
Source
HERB_v2
Preferred
No
Name
C09589
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:30
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:30
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90331799
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90331799
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mecambroline
Role
alias
Source
HERB_v2
Preferred
No
Name
Mecambroline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105202
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105202
Role
alias
Source
itcmdb_public
Preferred
No
Name
[7As,(+)]-6,7,7a,8-tetrahydro-7-methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline-11-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
[7As,(+)]-6,7,7a,8-tetrahydro-7-methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline-11-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Mecambroline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
威尔士绿绒蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WEI ER SHI LV RONG HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Welsh Poppy
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
l-mecambroline
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-17-ol3466-56-6C09589CHEBI:30DTXSID90331799MecambrolineQ27105202[7As,(+)]-6,7,7a,8-tetrahydro-7-methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline-11-olL-Mecambroline威尔士绿绒蒿WEI ER SHI LV RONG HAOWelsh Poppy

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034614HBIN033439
Npass
NPC86279
Tcmid
1362437367
Pub Chem
442328
Tcmbank
TCMBANKIN010616TCMBANKIN053539TCMBANKIN061360
Etcm Ingredient
L-Mecambroline
Itcmdb Generated
ITX-INGREDIENT-A2439E29251BITX-INGREDIENT-D36F9CCBBA45

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.84535
Jx
1.83122
Jy
1.89689
Bic
0.76907
Cic
0.61408
Phi
2.55551
Sic
0.86229
Log D
1.624
Sc 0
22
Sc 1
26
Sc 2
40
Alog P
3.126
Chi 0
14.8446
Chi 1
10.7203
Chi 2
10.3017
In Ch I
InChI=1S/C18H17NO3/c1-19-5-4-11-7-15-18(22-9-21-15)17-13-8-12(20)3-2-10(13)6-14(19)16(11)17/h2-3,7-8,14,20H,4-6,9H2,1H3/t14-/m0/s1
Mol Wt
295.3380000000001
Pmi X
234.267
Energy
46.88
Sc 3 C
10
Sc 3 P
60
Smiles
CN1CCC2=CC3=C(C4=C2C1CC5=C4C=C(C=C5)O)OCO3
Zagreb
132
Chi 3 C
1.65484
Chi 3 P
9.40421
Chi V 0
12.4261
Chi V 1
7.70026
Chi V 2
6.35013
Kappa 1
14.3521
Kappa 2
5.25
Kappa 3
2.11111
Mol Log P
2.873000000000002
Sc 3 Ch
0
Alog P Mr
83.486
Chi 3 Ch
0
Dipole X
-2.58148
Dipole Y
-4.1352
Dipole Z
0.0324
Iac Mean
1.45718
In Ch Ikey
DYAAXURJUVSJEZ-AWEZNQCLSA-N
Is Chiral
0
Tcm Name
威尔士绿绒蒿
Admet Bbb
0.147
Chi V 3 C
0.86931
Chi V 3 P
5.16434
Es Sum D O
0
Es Sum T N
0
E Adj Equ
354.616
E Adj Mag
505.754
Hba Count
2
Hbd Count
1
Iac Total
56.8303
Jurs Rasa
0.78509
Jurs Rncg
0.23067
Jurs Rncs
11.8639
Jurs Rpcg
0.30576
Jurs Rpcs
15.0653
Jurs Rpsa
0.2149
Jurs Sasa
439.308
Jurs Tasa
344.899
Jurs Tpsa
94.4081
Num Atoms
22
Num Bonds
26
Num Rings
5
Shadow Xy
80.0002
Shadow Xz
38.3721
Shadow Yz
33.448
Shadow Nu
2.59384
Tcm Name2
WEI ER SHI LV RONG HAO
V Adj Equ
238.196
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/5252.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.87492
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
9.938
Es Sum Ss O
11.418
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7875
Kappa 2 Am
4.39658
Kappa 3 Am
1.70003
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.811
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
8.167
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
2.187
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2
Jurs Dpsa 1
-217.103
Jurs Dpsa 3
47.7978
Jurs Fnsa 1
0.74709
Jurs Fnsa 2
-1.16874
Jurs Fnsa 3
-0.08561
Jurs Fpsa 1
0.2529
Jurs Fpsa 2
0.13119
Jurs Fpsa 3
0.02319
Jurs Pnsa 1
328.205
Jurs Pnsa 2
-513.436
Jurs Pnsa 3
-37.609
Jurs Ppsa 1
111.102
Jurs Ppsa 3
10.1888
Jurs Wnsa 1
144.183
Jurs Wnsa 2
-225.556
Jurs Wnsa 3
-16.5219
Jurs Wpsa 1
48.808
Jurs Wpsa 3
4.47603
Num Pi Bonds
0
Tcm Name En
Welsh Poppy
Admet Psa 2 D
42.028
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.343
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.379
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
3.126
Admet Ext Ppb
-2.82166
Drug Likeness
0.811
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
4
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
24
Organic Count
22
Rad Of Gyration
2.86918
Shadow Xyfrac
0.63616
Shadow Xzfrac
0.70434
Shadow Yzfrac
0.6899
Strain Energy
35.27
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
295.121
Molecular Sasa
471.339
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.8874
Shadow Ylength
10.5788
Shadow Zlength
4.58291
Admet Bbb Level
1
Isomeric Smiles
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C=C(C=C5)O)OCO3
Molecular Savol
414.707
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.617392
Admet Solubility
-4.744
Canonical Smiles
CN1CCC2=CC3=C(C4=C2C1CC5=C4C=C(C=C5)O)OCO3
Herb Alias Names
3466-56-6MecambrolineC09589CHEBI:30DTXSID90331799Q27105202(12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-17-ol[7As,(+)]-6,7,7a,8-tetrahydro-7-methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline-11-ol
Minimized Energy
11.61
Molecular Weight
295.120
Molecular Volume
230.49
Molecular Weight
295.3 g/mol
Num Macro Chains
0
Molecular Formula
C18H17NO3
Molecular Formula
C18H17NO3
Molecular Formula
C18H17NO3
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
59.3394
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.068
Admet Ext Hepatotoxic
1.49051
Admet Unknown Alog P98
0
Molecular Surface Area
275.31
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
41.93
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.125
Admet Ext Ppb Applicability#Md
9.61459
Fda Maximum Daily Dose (Fdamdd)
0.962
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.202
Admet Ext Ppb Applicability#Mdpvalue
0.967391
Molecular Fractional Polar Surface Area
0.152
Admet Ext Hepatotoxic Applicability#Md
8.82428
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001897
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.546469
Quantitative Estimate Of Drug Likeness（Qed）
0.811