ITCMDBv1
IngredientID 13316

(?)-caaverine

C17H17NO2

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Herb: 4Ingredient: 1Target: 21Links: 28
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13316
Core Entity Id
17969
Source Entity Count
1
Preferred Name
(?)-caaverine
Name En
Pubchem Id
23335
Smiles Canonical
COC1=C(C2=C3C(CC4=CC=CC=C42)NCCC3=C1)O
Molecular Formula
C17H17NO2
Molecular Weight
267.3280
Inchikey
DUSFBAYEYGRYOT-CYBMUJFWSA-N
Inchi
InChI=1S/C17H17NO2/c1-20-14-9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(15(11)13)17(14)19/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m1/s1
Isomeric Smiles
COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)O
Cas Id
Ob Score
Mol Logp
2.8107
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.8350
Polar Surface Area
41.4800
Molecular Volume
211.9700
Alogp
2.8050

Names

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

Name
(-)-Caaverine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-caaverine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-caaverine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(?)-caaverine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(−)-Caaverine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-Caaverine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Caaverine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aR)-2-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aR)-2-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methoxynoraporphin-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methoxynoraporphin-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Dibenzo(de,g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Dibenzo(de,g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6899-64-5
Role
alias
Source
HERB_v2
Preferred
No
Name
6899-64-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09368
Role
alias
Source
HERB_v2
Preferred
No
Name
C09368
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:84
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:84
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00219034
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00219034
Role
alias
Source
itcmdb_public
Preferred
No
Name
NORAPORPHIN-1-OL, 2-METHOXY-
Role
alias
Source
HERB_v2
Preferred
No
Name
NORAPORPHIN-1-OL, 2-METHOXY-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105227
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105227
Role
alias
Source
itcmdb_public
Preferred
No
Name
北美鹅掌楸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI MEI E ZHANG QIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellow Poplar
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-Caaverine(−)-Caaverine(6aR)-2-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol2-Methoxynoraporphin-1-ol4H-Dibenzo(de,g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2-methoxy-6899-64-5C09368CHEBI:84DTXSID00219034NORAPORPHIN-1-OL, 2-METHOXY-Q27105227北美鹅掌楸BEI MEI E ZHANG QIUYellow Poplar

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019223
Npass
NPC111523
Tcmid
2838
Sym Map
SMIT14542
Pub Chem
23335
Tcmbank
TCMBANKIN009889TCMBANKIN018474
Etcm Ingredient
(-)-Caaverine
Itcmdb Generated
ITX-INGREDIENT-B2170613E27FITX-INGREDIENT-1F0505C5D91A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.88418
Jx
2.04392
Jy
2.09546
Bic
0.79954
Cic
0.43774
Phi
2.66969
Sic
0.89871
Log D
1.582
Sc 0
20
Sc 1
23
Sc 2
34
Type
Other ingredients
Alog P
2.805
Chi 0
13.6899
Chi 1
9.79202
Chi 2
8.813
In Ch I
InChI=1S/C17H17NO2/c1-20-14-9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(15(11)13)17(14)19/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m1/s1
Mol Wt
267.328
Pmi X
155.752
Energy
29.06
Sc 3 C
8
Sc 3 P
51
Smiles
COC1=C(C2=C3C(CC4=CC=CC=C42)NCCC3=C1)O
Zagreb
114
Chi 3 C
1.21742
Chi 3 P
8.23126
Chi V 0
11.4409
Chi V 1
7.03693
Chi V 2
5.49321
Kappa 1
13.6484
Kappa 2
5.32525
Kappa 3
2.11764
Mol Log P
2.8107
Sc 3 Ch
0
Version
v1
Alog P Mr
78.888
Chi 3 Ch
0
Dipole X
-2.51022
Dipole Y
-1.87385
Dipole Z
-0.19746
Iac Mean
1.39935
In Ch Ikey
DUSFBAYEYGRYOT-CYBMUJFWSA-N
Is Chiral
0
Suppress
0
Tcm Name
北美鹅掌楸
Admet Bbb
0.04
Chi V 3 C
0.62785
Chi V 3 P
4.455
Es Sum D O
0
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
1
Hbd Count
2
Iac Total
51.776
Jurs Rasa
0.8214
Jurs Rncg
0.25495
Jurs Rncs
8.57755
Jurs Rpcg
0.34926
Jurs Rpcs
2.36195
Jurs Rpsa
0.17859
Jurs Sasa
422.536
Jurs Tasa
347.073
Jurs Tpsa
75.4626
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
74.0086
Shadow Xz
39.2888
Shadow Yz
30.5706
Shadow Nu
2.67072
Tcm Name2
BEI MEI E ZHANG QIU
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/1050.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.1387
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
10.59
Es Sum Ss O
5.357
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.0906
Kappa 2 Am
4.41616
Kappa 3 Am
1.67746
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.322
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.789
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
1.612
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.57
Es Sum Sss N
0
Jurs Dpsa 1
-238.01
Jurs Dpsa 3
39.1786
Jurs Fnsa 1
0.78164
Jurs Fnsa 2
-1.09647
Jurs Fnsa 3
-0.08169
Jurs Fpsa 1
0.21835
Jurs Fpsa 2
0.06867
Jurs Fpsa 3
0.01103
Jurs Pnsa 1
330.273
Jurs Pnsa 2
-463.294
Jurs Pnsa 3
-34.5154
Jurs Ppsa 1
92.263
Jurs Ppsa 3
4.66325
Jurs Wnsa 1
139.552
Jurs Wnsa 2
-195.758
Jurs Wnsa 3
-14.584
Jurs Wpsa 1
38.9844
Jurs Wpsa 3
1.97039
Num Pi Bonds
0
Tcm Name En
Yellow Poplar
Admet Psa 2 D
42.555
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.951
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.305
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
2.805
Admet Ext Ppb
-1.22851
Drug Likeness
0.835
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
20
Organic Count
20
Rad Of Gyration
2.75114
Shadow Xyfrac
0.64207
Shadow Xzfrac
0.71062
Shadow Yzfrac
0.70833
Strain Energy
27.74
Es Count Ss Ch2
3
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
267.126
Molecular Sasa
459.636
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1515
Shadow Ylength
9.48559
Shadow Zlength
4.54989
Admet Bbb Level
1
Isomeric Smiles
COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)O
Molecular Savol
403.738
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.38411
Admet Solubility
-3.972
Canonical Smiles
COC1=C(C2=C3C(CC4=CC=CC=C42)NCCC3=C1)O
Herb Alias Names
(-)-Caaverine6899-64-5NORAPORPHIN-1-OL, 2-METHOXY-2-Methoxynoraporphin-1-ol(6aR)-2-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol4H-Dibenzo(de,g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2-methoxy-C09368CHEBI:84DTXSID00219034Q27105227
Minimized Energy
1.32
Molecular Weight
267.130
Molecular Volume
211.97
Molecular Weight
267.322
Molecule Formula
C17H17NO2
Num Macro Chains
0
Molecular Formula
C17H17NO2
Molecular Formula
C17H17NO2
Molecular Formula
C17H17NO2
Num Rotatable Bonds
1
Num Aromatic Bonds
12
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
73.2709
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.092
Admet Ext Hepatotoxic
0.443196
Admet Unknown Alog P98
0
Molecular Surface Area
258.4
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
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
41.48
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.159
Admet Ext Ppb Applicability#Md
10.6542
Fda Maximum Daily Dose (Fdamdd)
0.917
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.6303
Admet Ext Ppb Applicability#Mdpvalue
0.663943
Molecular Fractional Polar Surface Area
0.16
Admet Ext Hepatotoxic Applicability#Md
10.8718
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.042911
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009242
Quantitative Estimate Of Drug Likeness（Qed）
0.835