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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21294
- Core Entity Id
- 26855
- Source Entity Count
- 1
- Preferred Name
- Hernandine
- Name En
- Pubchem Id
- 497209
- Smiles Canonical
- COC1=C2CCNC3C2=C(C4=C(C3)C=CC(=C4OC)O)C5=C1OCO5
- Molecular Formula
- C19H19NO5
- Molecular Weight
- 341.3630
- Inchikey
- YXEGRGRGBCJQIV-NSHDSACASA-N
- Inchi
- InChI=1S/C19H19NO5/c1-22-16-10-5-6-20-11-7-9-3-4-12(21)17(23-2)13(9)15(14(10)11)18-19(16)25-8-24-18/h3-4,11,20-21H,5-8H2,1-2H3/t11-/m0/s1
- Isomeric Smiles
- COC1=C2C(=C3C4=C1CCN[C@H]4CC5=C3C(=C(C=C5)O)OC)OCO2
- Cas Id
- Ob Score
- Mol Logp
- 2.5480
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8750
- Polar Surface Area
- 91.6200
- Molecular Volume
- 289.4900
- Alogp
- 0.1790
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heranadine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heranadine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hernandine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hernandine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hernandine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hernandine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
heranadine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鼎湖钓樟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DING HU DIAO ZHANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chun’s Spicebush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(12S)-7,18-dimethoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1,6,8(20),14(19),15,17-hexaen-17-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12S)-7,18-dimethoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1,6,8(20),14(19),15,17-hexaen-17-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
15583-41-2
Role
alias
Source
HERB_v2
Preferred
No
Name
15583-41-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-1,3-Benzodioxolo[6,5,4-de]benzo[g]quinolin-11-ol, 6,7,7a,8-tetrahydro-4,12-dimethoxy-, (7aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-1,3-benzodioxolo(6,5,4-de)benzo(g)quinolin-11-ol, 6,7,7a,8-tetrahydro-4,12-dimethoxy-, (7aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID5088465
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID5088465
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30165974
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30165974
Role
alias
Source
HERB_v2
Preferred
No
Name
Hernandine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hernandine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Heranadine鼎湖钓樟DING HU DIAO ZHANGChun’s Spicebush(12S)-7,18-dimethoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1,6,8(20),14(19),15,17-hexaen-17-ol15583-41-25H-1,3-Benzodioxolo[6,5,4-de]benzo[g]quinolin-11-ol, 6,7,7a,8-tetrahydro-4,12-dimethoxy-, (7aS)-5H-1,3-benzodioxolo(6,5,4-de)benzo(g)quinolin-11-ol, 6,7,7a,8-tetrahydro-4,12-dimethoxy-, (7aS)-DTXCID5088465DTXSID30165974
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029134HBIN029172
Npass
NPC140862NPC197314
Tcmid
310909443
Pub Chem
497209
Tcmbank
TCMBANKIN038075TCMBANKIN050084
Etcm Ingredient
Hernandine
Itcmdb Generated
ITX-INGREDIENT-EC5B16B4205A
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.1039
Jx
1.81057
Jy
1.90621
Bic
0.81355
Cic
0.59652
Phi
3.3158
Sic
0.87309
Log D
-0.604
Sc 0
26
Sc 1
30
Sc 2
51
Alog P
0.179
Chi 0
18.4828
Chi 1
12.3818
Chi 2
12.0098
In Ch I
InChI=1S/C19H19NO5/c1-22-16-10-5-6-20-11-7-9-3-4-12(21)17(23-2)13(9)15(14(10)11)18-19(16)25-8-24-18/h3-4,11,20-21H,5-8H2,1-2H3/t11-/m0/s1
Mol Wt
341.3630000000001
Pmi X
200.677
Energy
108.15
Sc 3 C
20
Sc 3 P
87
Smiles
COC1=C2CCNC3C2=C(C4=C(C3)C=CC(=C4OC)O)C5=C1OCO5
Zagreb
162
Chi 3 C
2.67618
Chi 3 P
12.3046
Chi V 0
15.2288
Chi V 1
9.09014
Chi V 2
8.09314
Kappa 1
18.0556
Kappa 2
5.53633
Kappa 3
1.75029
Mol Log P
2.548000000000001
Sc 3 Ch
0
Alog P Mr
92.456
Chi 3 Ch
0
Dipole X
0.41682
Dipole Y
3.26817
Dipole Z
0.63489
Iac Mean
1.50935
In Ch Ikey
YXEGRGRGBCJQIV-NSHDSACASA-N
Is Chiral
0
Tcm Name
鼎湖钓樟
Admet Bbb
-1.564
Chi V 3 C
1.61886
Chi V 3 P
7.52509
Es Sum D O
0
Es Sum T N
0
E Adj Equ
458.9
E Adj Mag
680.587
Hba Count
3
Hbd Count
3
Iac Total
76.9769
Jurs Rasa
0.6921
Jurs Rncg
0.14946
Jurs Rncs
6.85412
Jurs Rpcg
0.23122
Jurs Rpcs
0
Jurs Rpsa
0.30789
Jurs Sasa
486.467
Jurs Tasa
336.688
Jurs Tpsa
149.78
Num Atoms
26
Num Bonds
30
Num Rings
5
Shadow Xy
72.2204
Shadow Xz
61.2382
Shadow Yz
46.8834
Shadow Nu
1.67949
Tcm Name2
DING HU DIAO ZHANG
V Adj Equ
292.241
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/3806.mol2/TCM_database/2007_3d_all/09444.mol2
Reference
42246
Chi V 3 Ch
0
Dipole Mag
3.35526
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
32.78
Es Sum Ss O
17.612
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.0666
Kappa 2 Am
5.05142
Kappa 3 Am
1.56326
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.673
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.192
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
5.064
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.187
Jurs Dpsa 1
-143.983
Jurs Dpsa 3
67.7176
Jurs Fnsa 1
0.64798
Jurs Fnsa 2
-1.69135
Jurs Fnsa 3
-0.11994
Jurs Fpsa 1
0.35201
Jurs Fpsa 2
0.33046
Jurs Fpsa 3
0.01926
Jurs Pnsa 1
315.225
Jurs Pnsa 2
-822.786
Jurs Pnsa 3
-58.3469
Jurs Ppsa 1
171.242
Jurs Ppsa 3
9.37074
Jurs Wnsa 1
153.347
Jurs Wnsa 2
-400.258
Jurs Wnsa 3
-28.3838
Jurs Wpsa 1
83.3036
Jurs Wpsa 3
4.55855
Num Pi Bonds
0
Tcm Name En
Chun’s Spicebush
Admet Psa 2 D
92.589
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
3
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.492
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.496
Es Sum Sss Nh
0
Es Sum Ssss C
-2.592
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
3
Admet Alog P98
0.179
Admet Ext Ppb
-6.55221
Drug Likeness
0.875
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
6
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
22
Organic Count
26
Rad Of Gyration
2.36062
Shadow Xyfrac
0.6463
Shadow Xzfrac
0.58171
Shadow Yzfrac
0.70465
Strain Energy
46.51
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
363.168
Molecular Sasa
504.893
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2967
Shadow Ylength
8.40385
Shadow Zlength
7.9171
Admet Bbb Level
3
Isomeric Smiles
COC1=C2C(=C3C4=C1CCN[C@H]4CC5=C3C(=C(C=C5)O)OC)OCO2
Molecular Savol
436.942
Num Atom Classes
26
Num Bridge Bonds
13
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.63319
Admet Solubility
-2.232
Canonical Smiles
COC1=C2C(=C3C4=C1CCNC4CC5=C3C(=C(C=C5)O)OC)OCO2
Herb Alias Names
Hernandine15583-41-25H-1,3-benzodioxolo(6,5,4-de)benzo(g)quinolin-11-ol, 6,7,7a,8-tetrahydro-4,12-dimethoxy-, (7aS)-DTXSID30165974(12S)-7,18-dimethoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1,6,8(20),14(19),15,17-hexaen-17-ol(12S)-7,18-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14(19),15,17-hexaen-17-ol5H-1,3-Benzodioxolo[6,5,4-de]benzo[g]quinolin-11-ol, 6,7,7a,8-tetrahydro-4,12-dimethoxy-, (7aS)-DTXCID5088465
Minimized Energy
61.64
Molecular Weight
341.130
Molecular Volume
289.49
Molecular Weight
341.4 g/mol363.405
Num Macro Chains
0
Molecular Formula
C19H19NO5
Molecular Formula
C19H19NO5
Molecular Formula
C19H19NO5
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
26
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
136.373
Num Bridge Head Atoms
4
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.269
Admet Ext Hepatotoxic
-8.86955
Admet Unknown Alog P98
0
Molecular Surface Area
352.08
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
7
Molecular Polar Surface Area
91.62
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.27
Admet Ext Ppb Applicability#Md
10.8936
Fda Maximum Daily Dose (Fdamdd)
0.972
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.6419
Admet Ext Ppb Applicability#Mdpvalue
0.542401
Molecular Fractional Polar Surface Area
0.26
Admet Ext Hepatotoxic Applicability#Md
10.0561
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.079647
Quantitative Estimate Of Drug Likeness（Qed）
0.875