ITCMDBv1
IngredientID 25891

Mesembrinol

C17H25NO3

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25891
Core Entity Id
31970
Source Entity Count
1
Preferred Name
Mesembrinol
Name En
Pubchem Id
442112
Smiles Canonical
CN1CCC2(C1CC(CC2)O)C3=CC(=C(C=C3)OC)OC
Molecular Formula
C17H25NO3
Molecular Weight
291.3910
Inchikey
KPMLOZVRLWHOBN-COXVUDFISA-N
Inchi
InChI=1S/C17H25NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,13,16,19H,6-9,11H2,1-3H3/t13-,16+,17+/m1/s1
Isomeric Smiles
CN1CC[C@]2([C@@H]1C[C@@H](CC2)O)C3=CC(=C(C=C3)OC)OC
Cas Id
Ob Score
Mol Logp
2.1905
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
0.9270
Polar Surface Area
41.9300
Molecular Volume
258.6200
Alogp
1.9980

Names

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

Name
Mesembrinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mesembrinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mesembrinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Indol-6-ol, 3a-(3,4-dimethoxyphenyl)octahydro-1-methyl-, (3aS,6R,7aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Indol-6-ol, 3a-(3,4-dimethoxyphenyl)octahydro-1-methyl-, (3aS,6R,7aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
23544-42-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
23544-42-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9C9N
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9C9N
Role
alias
Source
HERB_v2
Preferred
No
Name
C09225
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09225
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6779
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6779
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90331739
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90331739
Role
alias
Source
HERB_v2
Preferred
No
Name
NP-016474
Role
alias
Source
itcmdb_public
Preferred
No
Name
NP-016474
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL24943945
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL24943945
Role
alias
Source
itcmdb_public
Preferred
No
Name
明松叶菊; 扭曲松叶菊; 扩张松叶菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MING SONG YE JU; NIU QU SONG YE JU; KUO ZHANG SONG YE JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Anatomicum Fig*; Tortuous Fig*; Expansum Fig*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol1H-Indol-6-ol, 3a-(3,4-dimethoxyphenyl)octahydro-1-methyl-, (3aS,6R,7aS)-23544-42-5AC1L9C9NC09225CHEBI:6779DTXSID90331739NP-016474SCHEMBL24943945明松叶菊; 扭曲松叶菊; 扩张松叶菊MING SONG YE JU; NIU QU SONG YE JU; KUO ZHANG SONG YE JUAnatomicum Fig*; Tortuous Fig*; Expansum Fig*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034780
Npass
NPC36650
Tcmid
13791
Pub Chem
442112
Tcmbank
TCMBANKIN000566TCMBANKIN053572
Itcmdb Generated
ITX-INGREDIENT-74C453FEA7C3

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.72565
Jx
1.94963
Jy
2.02708
Bic
0.79261
Cic
0.66666
Phi
4.056
Sic
0.84821
Log D
0.507
Sc 0
21
Sc 1
23
Sc 2
34
Alog P
1.998
Chi 0
15.0352
Chi 1
10.1025
Chi 2
9.08179
In Ch I
InChI=1S/C17H25NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,13,16,19H,6-9,11H2,1-3H3/t13-,16+,17+/m1/s1
Mol Wt
291.391
Pmi X
139.323
Energy
53.22
Sc 3 C
10
Sc 3 P
49
Smiles
CN1CCC2(C1CC(CC2)O)C3=CC(=C(C=C3)OC)OC
Zagreb
114
Chi 3 C
1.64427
Chi 3 P
8.25102
Chi V 0
13.1332
Chi V 1
7.71314
Chi V 2
6.4005
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
2.69887
Mol Log P
2.1905
Sc 3 Ch
0
Alog P Mr
82.786
Chi 3 Ch
0
Dipole X
-4.31712
Dipole Y
0.34183
Dipole Z
-0.86377
Iac Mean
1.38577
In Ch Ikey
KPMLOZVRLWHOBN-COXVUDFISA-N
Is Chiral
0
Tcm Name
明松叶菊; 扭曲松叶菊; 扩张松叶菊
Admet Bbb
-0.201
Chi V 3 C
1.0776
Chi V 3 P
5.45801
Es Sum D O
0
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
2
Hbd Count
1
Iac Total
63.7457
Jurs Rasa
0.82802
Jurs Rncg
0.23752
Jurs Rncs
11.1472
Jurs Rpcg
0.2736
Jurs Rpcs
2.04858
Jurs Rpsa
0.17197
Jurs Sasa
462.326
Jurs Tasa
382.819
Jurs Tpsa
79.5069
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
72.3585
Shadow Xz
46.6764
Shadow Yz
42.0687
Shadow Nu
1.83657
Tcm Name2
MING SONG YE JU; NIU QU SONG YE JU; KUO ZHANG SONG YE JU
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/5324.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.41593
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
10.046
Es Sum Ss O
10.823
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.975
Kappa 2 Am
5.6879
Kappa 3 Am
2.40167
Num Hdonors
1
Num Chains
5
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
6.302
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.89
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
5.52
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.401
Jurs Dpsa 1
-156.071
Jurs Dpsa 3
42.2985
Jurs Fnsa 1
0.66878
Jurs Fnsa 2
-1.10656
Jurs Fnsa 3
-0.07528
Jurs Fpsa 1
0.33121
Jurs Fpsa 2
0.12718
Jurs Fpsa 3
0.01621
Jurs Pnsa 1
309.198
Jurs Pnsa 2
-511.588
Jurs Pnsa 3
-34.8016
Jurs Ppsa 1
153.128
Jurs Ppsa 3
7.49691
Jurs Wnsa 1
142.95
Jurs Wnsa 2
-236.52
Jurs Wnsa 3
-16.0897
Jurs Wpsa 1
70.7949
Jurs Wpsa 3
3.46601
Num Pi Bonds
0
Tcm Name En
Anatomicum Fig*; Tortuous Fig*; Expansum Fig*
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
5.032
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.252
Es Sum Sss Nh
0
Es Sum Ssss C
0.146
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
1.998
Admet Ext Ppb
-2.57777
Drug Likeness
0.927
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
3
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
25
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
2.46042
Shadow Xyfrac
0.65985
Shadow Xzfrac
0.57305
Shadow Yzfrac
0.70457
Strain Energy
24.43
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
291.183
Molecular Sasa
495.257
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.2308
Shadow Ylength
8.96572
Shadow Zlength
6.65957
Admet Bbb Level
2
Isomeric Smiles
CN1CC[C@]2([C@@H]1C[C@@H](CC2)O)C3=CC(=C(C=C3)OC)OC
Molecular Savol
426.167
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.4418
Admet Solubility
-3.071
Canonical Smiles
CN1CCC2(C1CC(CC2)O)C3=CC(=C(C=C3)OC)OC
Herb Alias Names
23544-42-5(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-olC092251H-Indol-6-ol, 3a-(3,4-dimethoxyphenyl)octahydro-1-methyl-, (3aS,6R,7aS)-AC1L9C9NCHEBI:6779SCHEMBL24943945DTXSID90331739NP-016474
Minimized Energy
28.79
Molecular Volume
258.62
Molecular Weight
291.4 g/mol
Num Macro Chains
0
Molecular Formula
C17H25NO3
Molecular Formula
C17H25NO3
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
59.3394
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.095
Admet Ext Hepatotoxic
-13.7991
Admet Unknown Alog P98
0
Molecular Surface Area
320.04
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
41.93
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.119
Admet Ext Ppb Applicability#Md
9.40782
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.1796
Admet Ext Ppb Applicability#Mdpvalue
0.983641
Molecular Fractional Polar Surface Area
0.131
Admet Ext Hepatotoxic Applicability#Md
8.02997
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000198
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.878183