ITCMDBv1
IngredientID 14315

C-homoerythrinan,1,6-didehydro-3,15,16-trimethoxy-,(3beta)-

C20H27NO3

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14315
Core Entity Id
19079
Source Entity Count
1
Preferred Name
C-homoerythrinan,1,6-didehydro-3,15,16-trimethoxy-,(3beta)-
Name En
Pubchem Id
296195
Smiles Canonical
COC1CC=C2CCN3C2(C1)C4=CC(=C(C=C4CCC3)OC)OC
Molecular Formula
C20H27NO3
Molecular Weight
329.4400
Inchikey
VFNBFPRWBICVGZ-JXFKEZNVSA-N
Inchi
InChI=1S/C20H27NO3/c1-22-16-7-6-15-8-10-21-9-4-5-14-11-18(23-2)19(24-3)12-17(14)20(15,21)13-16/h6,11-12,16H,4-5,7-10,13H2,1-3H3/t16-,20-/m0/s1
Isomeric Smiles
CO[C@H]1CC=C2CCN3[C@]2(C1)C4=CC(=C(C=C4CCC3)OC)OC
Cas Id
51095-85-3
Ob Score
39.1399
Mol Logp
3.2862
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
0.7960
Polar Surface Area
30.9300
Molecular Volume
289.8300
Alogp
2.8890

Names

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

Name
C-Homoerythrinan, 1,6-Didehydro-3,15,16-Trimethoxy-, (3.Beta.)-
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
C-Homoerythrinan, 1,6-Didehydro-3,15,16-Trimethoxy-, (3.Beta.)-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
C-Homoerythrinan, 1,6-didehydro-3,15,16-trimethoxy-, (3.beta.)-
Role
preferred
Source
TCMBank
Preferred
Yes
Name
C-homoerythrinan,1,6-didehydro-3,15,16-trimethoxy-,(3beta)-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
C-homoerythrinan,1,6-didehydro-3,15,16-trimethoxy-,(3beta)-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1S,17S)-4,5,17-trimethoxy-11-azatetracyclo(9.7.0.01,14.02,7)octadeca-2,4,6,14-tetraene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,17S)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,14-tetraene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,7-dihydrohomoerysotrine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,7-dihydrohomoerysotrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
51095-85-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
51095-85-3
Role
alias
Source
HERB_v2
Preferred
No
Name
51095-85-3
Role
alias
Source
TCMBank
Preferred
No
Name
B602425K094
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL487209
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL487209
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID90255643
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID90255643
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60304511
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60304511
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1681
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1681
Role
alias
Source
itcmdb_public
Preferred
No
Name
Homoerysotrine,2,7-dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Homoerysotrine,2,7-dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 166069
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 166069
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC166069
Role
alias
Source
TCMBank
Preferred
No
Name
三尖杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN JIAN SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fortune Plumyew
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

C-Homoerythrinan, 1,6-Didehydro-3,15,16-Trimethoxy-, (3.Beta.)-(1S,17S)-4,5,17-trimethoxy-11-azatetracyclo(9.7.0.01,14.02,7)octadeca-2,4,6,14-tetraene(1S,17S)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,14-tetraene2,7-dihydrohomoerysotrine51095-85-3B602425K094CHEMBL487209DTXCID90255643DTXSID60304511HY-N1681Homoerysotrine,2,7-dihydro-NSC 166069NSC166069三尖杉SAN JIAN SHANFortune Plumyew

Cross References

Trusted external identifiers retained for this final record.

Cas
51095-85-3
Herb
HBIN020409
Npass
NPC265953
Tcmsp
MOL004380
Sym Map
SMIT06308
Pub Chem
296195
Tcmbank
TCMBANKIN020148TCMBANKIN050745
Itcmdb Generated
ITX-INGREDIENT-63EFC2C1698A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.85538
Jx
1.86678
Jy
1.94101
Bic
0.7782
Cic
0.72957
Phi
4.24929
Sic
0.84087
Log D
2.885
Sc 0
24
Sc 1
27
Sc 2
40
Type
Other ingredients
Alog P
2.889
Chi 0
16.7338
Chi 1
11.723
Chi 2
10.2449
In Ch I
InChI=1S/C20H27NO3/c1-22-16-7-6-15-8-10-21-9-4-5-14-11-18(23-2)19(24-3)12-17(14)20(15,21)13-16/h6,11-12,16H,4-5,7-10,13H2,1-3H3/t16-,20-/m0/s1
Mol Wt
329.4400000000001
Pmi X
252.261
Cas Id
51095-85-3
Energy
61.74
Sc 3 C
11
Sc 3 P
61
Smiles
COC1CC=C2CCN3C2(C1)C4=CC(=C(C=C4CCC3)OC)OC
Zagreb
134
Chi 3 C
1.56042
Chi 3 P
9.79118
Chi V 0
14.9311
Chi V 1
8.95353
Chi V 2
7.09211
Kappa 1
17.4156
Kappa 2
6.95749
Kappa 3
2.73152
Mol Log P
3.286200000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
96.23
Chi 3 Ch
0
Dipole X
2.99885
Dipole Y
1.2693
Dipole Z
-0.69961
Iac Mean
1.36702
In Ch Ikey
VFNBFPRWBICVGZ-JXFKEZNVSA-N
Is Chiral
0
Ob Score
39.1399259839.13992639.14
Suppress
0
Tcm Name
三尖杉
Admet Bbb
0.262
Chi V 3 C
0.9262
Chi V 3 P
6.13478
Es Sum D O
0
Es Sum T N
0
E Adj Equ
363.865
E Adj Mag
505.754
Hba Count
3
Hbd Count
0
Iac Total
69.7183
Jurs Rasa
0.8951
Jurs Rncg
0.22592
Jurs Rncs
4.93813
Jurs Rpcg
0.22479
Jurs Rpcs
1.68314
Jurs Rpsa
0.10489
Jurs Sasa
507.548
Jurs Tasa
454.311
Jurs Tpsa
53.2374
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
77.431
Shadow Xz
49.5982
Shadow Yz
52.2691
Shadow Nu
1.57908
Tcm Name2
SAN JIAN SHAN
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/2766.mol2
Reference
2, 27
Chi V 3 Ch
0
Dipole Mag
3.33072
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
16.952
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.2783
Kappa 2 Am
6.26497
Kappa 3 Am
2.39546
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
1
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.419
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.477
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.433
Es Sum Dss C
1.575
Es Sum S Ch3
5.278
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.682
Jurs Dpsa 1
-8.07204
Jurs Dpsa 3
33.673
Jurs Fnsa 1
0.50795
Jurs Fnsa 2
-0.85654
Jurs Fnsa 3
-0.04853
Jurs Fpsa 1
0.49204
Jurs Fpsa 2
0.23014
Jurs Fpsa 3
0.01781
Jurs Pnsa 1
257.81
Jurs Pnsa 2
-434.734
Jurs Pnsa 3
-24.6285
Jurs Ppsa 1
249.738
Jurs Ppsa 3
9.04444
Jurs Wnsa 1
130.851
Jurs Wnsa 2
-220.648
Jurs Wnsa 3
-12.5002
Jurs Wpsa 1
126.754
Jurs Wpsa 3
4.59049
Num Pi Bonds
0
Tcm Name En
Fortune Plumyew
Admet Psa 2 D
30.142
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
7.822
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.285
Es Sum Sss Nh
0
Es Sum Ssss C
-0.01
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
2.889
Admet Ext Ppb
-0.123534
Drug Likeness
0.796
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
1
Es Count Dss C
1
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
27
Num Ring Bonds
21
Organic Count
24
Rad Of Gyration
2.34223
Shadow Xyfrac
0.63058
Shadow Xzfrac
0.59972
Shadow Yzfrac
0.67217
Strain Energy
30.55
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
329.199
Molecular Sasa
547.672
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.4278
Shadow Ylength
10.7451
Shadow Zlength
7.23695
Admet Bbb Level
1
Isomeric Smiles
CO[C@H]1CC=C2CCN3[C@]2(C1)C4=CC(=C(C=C4CCC3)OC)OC
Molecular Savol
472.22
Molecule Weight
329.48
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.13789
Admet Solubility
-4.598
Canonical Smiles
COC1CC=C2CCN3C2(C1)C4=CC(=C(C=C4CCC3)OC)OC
Herb Alias Names
2,7-dihydrohomoerysotrine51095-85-3(1S,17S)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,14-tetraeneDTXSID60304511Homoerysotrine,2,7-dihydro-NSC 166069(1S,17S)-4,5,17-trimethoxy-11-azatetracyclo(9.7.0.01,14.02,7)octadeca-2,4,6,14-tetraeneCHEMBL487209DTXCID90255643HY-N1681
Minimized Energy
31.19
Molecular Volume
289.83
Molecular Weight
329.43
Num Macro Chains
0
Molecular Formula
C20H27NO3
Molecular Formula
C20H27NO3
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
29.8686
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.083
Admet Ext Hepatotoxic
-4.25495
Admet Unknown Alog P98
0
Molecular Surface Area
348.96
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
4
Molecular Polar Surface Area
30.93
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.054
Admet Ext Ppb Applicability#Md
12.4661
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.9588
Admet Ext Ppb Applicability#Mdpvalue
0.02943
Molecular Fractional Polar Surface Area
0.088
Admet Ext Hepatotoxic Applicability#Md
12.2696
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
5.2e-05