ITCMDBv1
IngredientID 15551

Cularine

C20H23NO4

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15551
Core Entity Id
20453
Source Entity Count
1
Preferred Name
Cularine
Name En
Pubchem Id
94150
Smiles Canonical
CN1CCC2=C3C1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC
Molecular Formula
C20H23NO4
Molecular Weight
341.4070
Inchikey
DTMXRZMJFCVJQS-AWEZNQCLSA-N
Inchi
InChI=1S/C20H23NO4/c1-21-8-7-12-5-6-15(22-2)20-19(12)14(21)9-13-10-17(23-3)18(24-4)11-16(13)25-20/h5-6,10-11,14H,7-9H2,1-4H3/t14-/m0/s1
Isomeric Smiles
CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC
Cas Id
Ob Score
Mol Logp
3.5898
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
0.8530
Polar Surface Area
40.1600
Molecular Volume
278.1700
Alogp
3.5920

Names

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

Name
Cularine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cularine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cularine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Cularine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Cularine
Role
alias
Source
HERB_v2
Preferred
No
Name
(10S)-5,6,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(10S)-5,6,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
Role
alias
Source
HERB_v2
Preferred
No
Name
(12AS)-2,3,12,12A-TETRAHYDRO-6,9,10-TRIMETHOXY-1-METHYL-1H-(1)BENZOXEPINO(2,3,4-IJ)ISOQUINOLINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12AS)-2,3,12,12A-TETRAHYDRO-6,9,10-TRIMETHOXY-1-METHYL-1H-(1)BENZOXEPINO(2,3,4-IJ)ISOQUINOLINE
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-(1)BENZOXEPINO(2,3,4-IJ)ISOQUINOLINE, 2,3,12,12A-TETRAHYDRO-6,9,10-TRIMETHOXY-1-METHYL-, (12AS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-(1)BENZOXEPINO(2,3,4-IJ)ISOQUINOLINE, 2,3,12,12A-TETRAHYDRO-6,9,10-TRIMETHOXY-1-METHYL-, (12AS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-(1)Benzoxepino(2,3,4-ij)isoquinoline, 2,3,12,12a-tetrahydro-6,9,10-trimethoxy-1-methyl-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-[1]Benzoxepino[2,3,4-ij]isoquinoline, 2,3,12,12a-tetrahydro-6,9,10-trimethoxy-1-methyl-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
479-39-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
479-39-0
Role
alias
Source
HERB_v2
Preferred
No
Name
GHR9KA38RT
Role
alias
Source
HERB_v2
Preferred
No
Name
GHR9KA38RT
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-GHR9KA38RT
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-GHR9KA38RT
Role
alias
Source
itcmdb_public
Preferred
No
Name
美丽荷包牡丹; 繸毛荷包牡丹; 俄勒冈荷包牡丹; 瓦氏小檗; 兜状荷包牡丹; 棒状紫堇;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MEI LI HE BAO MU DAN; SUI MAO HE BAO MU DAN; E LE GANG HE BAO MU DAN; WA SHI XIAO BO; DOU ZHUANG HE BAO MU DAN; BANG ZHUANG ZI JIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BIeedingheart; Wild Bleedingheart; Oregon Bleedingheart; Valdiv Barberry; Dutchman’s Breeches; Climbing Corydalis
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Cularine(10S)-5,6,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene(12AS)-2,3,12,12A-TETRAHYDRO-6,9,10-TRIMETHOXY-1-METHYL-1H-(1)BENZOXEPINO(2,3,4-IJ)ISOQUINOLINE1H-(1)BENZOXEPINO(2,3,4-IJ)ISOQUINOLINE, 2,3,12,12A-TETRAHYDRO-6,9,10-TRIMETHOXY-1-METHYL-, (12AS)-1H-(1)Benzoxepino(2,3,4-ij)isoquinoline, 2,3,12,12a-tetrahydro-6,9,10-trimethoxy-1-methyl-, (S)-1H-[1]Benzoxepino[2,3,4-ij]isoquinoline, 2,3,12,12a-tetrahydro-6,9,10-trimethoxy-1-methyl-, (S)-479-39-0GHR9KA38RTUNII-GHR9KA38RT美丽荷包牡丹; 繸毛荷包牡丹; 俄勒冈荷包牡丹; 瓦氏小檗; 兜状荷包牡丹; 棒状紫堇;MEI LI HE BAO MU DAN; SUI MAO HE BAO MU DAN; E LE GANG HE BAO MU DAN; WA SHI XIAO BO; DOU ZHUANG HE BAO MU DAN; BANG ZHUANG ZI JINBIeedingheart; Wild Bleedingheart; Oregon Bleedingheart; Valdiv Barberry; Dutchman’s Breeches; Climbing Corydalis

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021896
Npass
NPC271340
Tcmid
4352
Tcm Id
22253222545394
Pub Chem
94150
Tcmbank
TCMBANKIN020110TCMBANKIN055538
Itcmdb Generated
ITX-INGREDIENT-3DA7A0DCAA26

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.48307
Jx
1.85499
Jy
1.95212
Bic
0.68463
Cic
1.16078
Phi
4.35134
Sic
0.75003
Log D
3.35
Sc 0
25
Sc 1
28
Sc 2
41
Alog P
3.592
Chi 0
17.5517
Chi 1
12.1557
Chi 2
10.7651
In Ch I
InChI=1S/C20H23NO4/c1-21-8-7-12-5-6-15(22-2)20-19(12)14(21)9-13-10-17(23-3)18(24-4)11-16(13)25-20/h5-6,10-11,14H,7-9H2,1-4H3/t14-/m0/s1
Mol Wt
341.4070000000001
Pmi X
243.81
Energy
52.11
Sc 3 C
10
Sc 3 P
60
Smiles
CN1CCC2=C3C1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC
Zagreb
138
Chi 3 C
1.61897
Chi 3 P
10.0378
Chi V 0
15.0883
Chi V 1
8.48642
Chi V 2
6.53725
Kappa 1
18.3673
Kappa 2
7.55264
Kappa 3
3.22666
Mol Log P
3.589800000000003
Sc 3 Ch
0
Alog P Mr
96.519
Chi 3 Ch
0
Dipole X
-0.33739
Dipole Y
-1.57022
Dipole Z
0.0679
Iac Mean
1.44995
In Ch Ikey
DTMXRZMJFCVJQS-AWEZNQCLSA-N
Is Chiral
0
Tcm Name
美丽荷包牡丹; 繸毛荷包牡丹; 俄勒冈荷包牡丹; 瓦氏小檗; 兜状荷包牡丹; 棒状紫堇;
Admet Bbb
0.338
Chi V 3 C
0.83688
Chi V 3 P
5.26126
Es Sum D O
0
Es Sum T N
0
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
4
Hbd Count
0
Iac Total
69.5977
Jurs Rasa
0.87508
Jurs Rncg
0.18862
Jurs Rncs
3.51657
Jurs Rpcg
0.1667
Jurs Rpcs
1.12737
Jurs Rpsa
0.12491
Jurs Sasa
517.233
Jurs Tasa
452.62
Jurs Tpsa
64.6126
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
94.9901
Shadow Xz
42.937
Shadow Yz
40.2464
Shadow Nu
2.58943
Tcm Name2
MEI LI HE BAO MU DAN; SUI MAO HE BAO MU DAN; E LE GANG HE BAO MU DAN; WA SHI XIAO BO; DOU ZHUANG HE BAO MU DAN; BANG ZHUANG ZI JIN
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/1753.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.60748
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
0
Es Sum Ss O
22.897
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6947
Kappa 2 Am
6.51607
Kappa 3 Am
2.68604
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
1
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.096
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.464
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
7.147
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.389
Jurs Dpsa 1
38.2775
Jurs Dpsa 3
37.9348
Jurs Fnsa 1
0.46299
Jurs Fnsa 2
-0.85045
Jurs Fnsa 3
-0.05032
Jurs Fpsa 1
0.537
Jurs Fpsa 2
0.37784
Jurs Fpsa 3
0.02303
Jurs Pnsa 1
239.478
Jurs Pnsa 2
-439.876
Jurs Pnsa 3
-26.022
Jurs Ppsa 1
277.755
Jurs Ppsa 3
11.9128
Jurs Wnsa 1
123.866
Jurs Wnsa 2
-227.518
Jurs Wnsa 3
-13.4594
Jurs Wpsa 1
143.664
Jurs Wpsa 3
6.16168
Num Pi Bonds
0
Tcm Name En
BIeedingheart; Wild Bleedingheart; Oregon Bleedingheart; Valdiv Barberry; Dutchman’s Breeches; Climbing Corydalis
Admet Psa 2 D
39.072
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
0
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.913
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.257
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
3.592
Admet Ext Ppb
-0.648954
Drug Likeness
0.853
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
4
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
5
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
21
Organic Count
25
Rad Of Gyration
3.11026
Shadow Xyfrac
0.65322
Shadow Xzfrac
0.74193
Shadow Yzfrac
0.71666
Strain Energy
35.62
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
341.163
Molecular Sasa
553.467
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.2415
Shadow Ylength
11.879
Shadow Zlength
4.72748
Admet Bbb Level
1
Isomeric Smiles
CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC
Molecular Savol
482.566
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.191563
Admet Solubility
-5.218
Canonical Smiles
CN1CCC2=C3C1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC
Herb Alias Names
479-39-0(+)-CularineGHR9KA38RTUNII-GHR9KA38RT1H-(1)Benzoxepino(2,3,4-ij)isoquinoline, 2,3,12,12a-tetrahydro-6,9,10-trimethoxy-1-methyl-, (S)-(10S)-5,6,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene(12AS)-2,3,12,12A-TETRAHYDRO-6,9,10-TRIMETHOXY-1-METHYL-1H-(1)BENZOXEPINO(2,3,4-IJ)ISOQUINOLINE1H-(1)BENZOXEPINO(2,3,4-IJ)ISOQUINOLINE, 2,3,12,12A-TETRAHYDRO-6,9,10-TRIMETHOXY-1-METHYL-, (12AS)-1H-[1]Benzoxepino[2,3,4-ij]isoquinoline, 2,3,12,12a-tetrahydro-6,9,10-trimethoxy-1-methyl-, (S)-
Minimized Energy
16.49
Molecular Volume
278.17
Molecular Weight
341.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H23NO4
Molecular Formula
C20H23NO4
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
35.8993
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.986
Admet Ext Hepatotoxic
-0.844466
Admet Unknown Alog P98
0
Molecular Surface Area
355.75
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
40.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.064
Admet Ext Ppb Applicability#Md
8.19464
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.8987
Admet Ext Ppb Applicability#Mdpvalue
0.999955
Molecular Fractional Polar Surface Area
0.112
Admet Ext Hepatotoxic Applicability#Md
8.10553
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003663
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.856266