ITCMDBv1
IngredientID 21599

Homolycorine

C18H21NO4

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21599
Core Entity Id
27194
Source Entity Count
1
Preferred Name
Homolycorine
Name En
Pubchem Id
160473
Smiles Canonical
CN1CCC2=CCC3C(C21)C4=CC(=C(C=C4C(=O)O3)OC)OC
Molecular Formula
C18H21NO4
Molecular Weight
315.3690
Inchikey
WXZAKVLYZHWSNF-KBRIMQKVSA-N
Inchi
InChI=1S/C18H21NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-17H,5-7H2,1-3H3/t13-,16-,17-/m1/s1
Isomeric Smiles
CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)OC)OC
Cas Id
Ob Score
Mol Logp
2.3606
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
0.6190
Polar Surface Area
48.0000
Molecular Volume
260.6700
Alogp
2.2040

Names

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

Name
Homolycorine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Homolycorine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Homolycorine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
homolycorine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-homolycorine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-homolycorine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5aR,11bS,11cS)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno(3,4-g)indol-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5aR,11bS,11cS)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
477-20-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
477-20-3
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Dimethoxy-1-methyllycorenan-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Dimethoxy-1-methyllycorenan-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80963902
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80963902
Role
alias
Source
HERB_v2
Preferred
No
Name
Lycorenan-7-one, 9,10-dimethoxy-1-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lycorenan-7-one, 9,10-dimethoxy-1-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
NARCIPOETINE
Role
alias
Source
HERB_v2
Preferred
No
Name
NARCIPOETINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
T95J9AUU63
Role
alias
Source
HERB_v2
Preferred
No
Name
T95J9AUU63
Role
alias
Source
itcmdb_public
Preferred
No
Name
大一枝箭; 雪片莲; 石蒜; 红口水仙; 石蒜属（石蒜科）
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YI ZHI JIAN; XUE PIAN LIAN; SHI SUAN; HONG KOU SHUI XIAN; SHN SUAN; family Amaryllidaceae spp. (Amaryllidaceae)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Golden Lycoris; Spring Snowflake; Shorttube Lycoris; Poienician Juniper
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-homolycorine(5aR,11bS,11cS)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno(3,4-g)indol-7-one(5aR,11bS,11cS)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one477-20-39,10-Dimethoxy-1-methyllycorenan-7-oneDTXSID80963902Lycorenan-7-one, 9,10-dimethoxy-1-methyl-NARCIPOETINET95J9AUU63大一枝箭; 雪片莲; 石蒜; 红口水仙; 石蒜属（石蒜科）DA YI ZHI JIAN; XUE PIAN LIAN; SHI SUAN; HONG KOU SHUI XIAN; SHN SUAN; family Amaryllidaceae spp. (Amaryllidaceae)Golden Lycoris; Spring Snowflake; Shorttube Lycoris; Poienician Juniper

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN029499
Npass
NPC35680
Tcmid
9611
Tcm Id
19678
Pub Chem
160473
Tcmbank
TCMBANKIN006802TCMBANKIN053454
Etcm Ingredient
Homolycorine
Itcmdb Generated
ITX-INGREDIENT-11898F52E729ITX-INGREDIENT-30648E5EEC08

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.08878
Jx
1.80717
Jy
1.89672
Bic
0.82531
Cic
0.43478
Phi
3.61039
Sic
0.90388
Log D
1.942
Sc 0
23
Sc 1
26
Sc 2
39
Alog P
2.204
Chi 0
16.1375
Chi 1
11.1346
Chi 2
10.1556
In Ch I
InChI=1S/C18H21NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-17H,5-7H2,1-3H3/t13-,16-,17-/m1/s1
Mol Wt
315.369
Pmi X
197.542
Energy
61.2
Sc 3 C
10
Sc 3 P
58
Smiles
CN1CCC2=CCC3C(C21)C4=CC(=C(C=C4C(=O)O3)OC)OC
Zagreb
130
Chi 3 C
1.63245
Chi 3 P
9.40623
Chi V 0
13.6656
Chi V 1
7.99777
Chi V 2
6.45417
Kappa 1
16.4674
Kappa 2
6.37869
Kappa 3
2.61593
Mol Log P
2.360600000000001
Sc 3 Ch
0
Alog P Mr
86.844
Chi 3 Ch
0
Dipole X
-0.60489
Dipole Y
4.1101
Dipole Z
-0.13571
Iac Mean
1.4754
In Ch Ikey
WXZAKVLYZHWSNF-KBRIMQKVSA-N
Is Chiral
0
Tcm Name
大一枝箭; 雪片莲; 石蒜; 红口水仙; 石蒜属（石蒜科）
Admet Bbb
-0.223
Chi V 3 C
0.88243
Chi V 3 P
5.35415
Es Sum D O
12.428
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
4
Hbd Count
0
Iac Total
64.9177
Jurs Rasa
0.7592
Jurs Rncg
0.19278
Jurs Rncs
3.51162
Jurs Rpcg
0.36878
Jurs Rpcs
2.76123
Jurs Rpsa
0.24079
Jurs Sasa
467.649
Jurs Tasa
355.044
Jurs Tpsa
112.606
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
85.0944
Shadow Xz
46.4487
Shadow Yz
37.7516
Shadow Nu
2.49338
Tcm Name2
DA YI ZHI JIAN; XUE PIAN LIAN; SHI SUAN; HONG KOU SHUI XIAN; SHN SUAN; family Amaryllidaceae spp. (Amaryllidaceae)
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/3898.mol2
Reference
6, 1521, 5026
Chi V 3 Ch
0
Dipole Mag
4.15658
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
16.529
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.0245
Kappa 2 Am
5.5269
Kappa 3 Am
2.18985
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.709
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.85
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.258
Es Sum Dss C
1.201
Es Sum S Ch3
5.342
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.363
Jurs Dpsa 1
-70.097
Jurs Dpsa 3
46.1713
Jurs Fnsa 1
0.57494
Jurs Fnsa 2
-1.03359
Jurs Fnsa 3
-0.07717
Jurs Fpsa 1
0.42505
Jurs Fpsa 2
0.3381
Jurs Fpsa 3
0.02156
Jurs Pnsa 1
268.873
Jurs Pnsa 2
-483.355
Jurs Pnsa 3
-36.0883
Jurs Ppsa 1
198.776
Jurs Ppsa 3
10.083
Jurs Wnsa 1
125.738
Jurs Wnsa 2
-226.041
Jurs Wnsa 3
-16.8767
Jurs Wpsa 1
92.9574
Jurs Wpsa 3
4.71528
Num Pi Bonds
0
Tcm Name En
Golden Lycoris; Spring Snowflake; Shorttube Lycoris; Poienician Juniper
Admet Psa 2 D
47.443
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
2.945
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.371
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
2.204
Admet Ext Ppb
-0.82823
Drug Likeness
0.619
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
2
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
5
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
20
Organic Count
23
Rad Of Gyration
2.95875
Shadow Xyfrac
0.61278
Shadow Xzfrac
0.65063
Shadow Yzfrac
0.67784
Strain Energy
34.76
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
315.147
Molecular Sasa
500.952
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3417
Shadow Ylength
10.4083
Shadow Zlength
5.35085
Admet Bbb Level
2
Isomeric Smiles
CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)OC)OC
Molecular Savol
436.78
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.65426
Admet Solubility
-4.053
Canonical Smiles
CN1CCC2=CCC3C(C21)C4=CC(=C(C=C4C(=O)O3)OC)OC
Herb Alias Names
477-20-39,10-Dimethoxy-1-methyllycorenan-7-one(5aR,11bS,11cS)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-oneT95J9AUU63Lycorenan-7-one, 9,10-dimethoxy-1-methyl-DTXSID80963902(+)-homolycorine(5aR,11bS,11cS)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno(3,4-g)indol-7-oneNARCIPOETINE
Minimized Energy
26.44
Molecular Weight
315.150
Molecular Volume
260.67
Molecular Weight
315.4 g/mol
Num Macro Chains
0
Molecular Formula
C18H21NO4
Molecular Formula
C18H21NO4
Molecular Formula
C18H21NO4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
56.7078
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.52
Admet Ext Hepatotoxic
-6.73614
Admet Unknown Alog P98
0
Molecular Surface Area
316.45
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
48
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.113
Admet Ext Ppb Applicability#Md
14.5259
Fda Maximum Daily Dose (Fdamdd)
0.928
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.663
Admet Ext Ppb Applicability#Mdpvalue
0.000008
Molecular Fractional Polar Surface Area
0.151
Admet Ext Hepatotoxic Applicability#Md
13.1241
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000001
Quantitative Estimate Of Drug Likeness（Qed）
0.619