ITCMDBv1
IngredientID 21509

Hippeastrine

C17H17NO5

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Herb: 11Ingredient: 1Target: 12Links: 23
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21509
Core Entity Id
27094
Source Entity Count
1
Preferred Name
Hippeastrine
Name En
Pubchem Id
441594
Smiles Canonical
CN1CCC2=CC(C3C(C21)C4=CC5=C(C=C4C(=O)O3)OCO5)O
Molecular Formula
C17H17NO5
Molecular Weight
315.3250
Inchikey
DGQPIOQRPAGNGB-DANNLKNASA-N
Inchi
InChI=1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/t11-,14-,15+,16+/m0/s1
Isomeric Smiles
CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)O
Cas Id
30803-79-3
Ob Score
51.6500
Mol Logp
1.0429
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
0
Drug Likeness
0.5700
Polar Surface Area
68.2300
Molecular Volume
241.8100
Alogp
1.1730

Names

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

Name
Hippeastrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hippeastrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hippeastrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hippeastrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hippeastrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Hippeastrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Hippeastrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
22352-41-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
22352-41-6
Role
alias
Source
HERB_v2
Preferred
No
Name
30803-79-3
Role
alias
Source
TCMBank
Preferred
No
Name
477-17-8
Role
alias
Source
TCMBank
Preferred
No
Name
477-17-8
Role
alias
Source
HERB_v2
Preferred
No
Name
477-17-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
BPBio1_000847
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000769
Role
alias
Source
TCMBank
Preferred
No
Name
C08528
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5724
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5724
Role
alias
Source
HERB_v2
Preferred
No
Name
HIPPEASTRINE HBr
Role
alias
Source
HERB_v2
Preferred
No
Name
HIPPEASTRINE HBr
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hippeastrine (Hydrobromide)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hippeastrine hydrobromide
Role
alias
Source
HERB_v2
Preferred
No
Name
Lycorenan-7-one, 5-hydroxy-1-methyl-9,10-(methylenebis(oxy))-, (5alpha)-
Role
alias
Source
TCMBank
Preferred
No
Name
NSC731436
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000675
Role
alias
Source
HERB_v2
Preferred
No
Name
Prestwick3_000675
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000675
Role
alias
Source
itcmdb_public
Preferred
No
Name
STOCK1N-52692
Role
alias
Source
TCMBank
Preferred
No
Name
hippeastrine
Role
alias
Source
TCMBank
Preferred
No
Name
君子兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUN ZI LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Scarlet Kafirlily
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Hippeastrine(2S,3S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one22352-41-630803-79-3477-17-8BPBio1_000847BSPBio_000769C08528CHEBI:5724HIPPEASTRINE HBrHippeastrine (Hydrobromide)Hippeastrine hydrobromideLycorenan-7-one, 5-hydroxy-1-methyl-9,10-(methylenebis(oxy))-, (5alpha)-NSC731436Prestwick3_000675STOCK1N-52692君子兰JUN ZI LANScarlet Kafirlily

Cross References

Trusted external identifiers retained for this final record.

Cas
30803-79-3
Herb
HBIN029400
Npass
NPC33256
Tcmid
9546
Tcmsp
MOL004497
Sym Map
SMIT06413SMIT15761
Pub Chem
441594
Tcmbank
TCMBANKIN005404TCMBANKIN052485
Etcm Ingredient
Hippeastrine
Itcmdb Generated
ITX-INGREDIENT-8FCF52A848C8ITX-INGREDIENT-61AC222EF429

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.969
Jx
1.63858
Jy
1.7259
Bic
0.7938
Cic
0.55456
Phi
2.83755
Sic
0.8774
Log D
0.558
Sc 0
23
Sc 1
27
Sc 2
42
Alog P
1.173
Chi 0
15.7148
Chi 1
11.131
Chi 2
10.8094
In Ch I
InChI=1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/t11-,14-,15+,16+/m0/s1
Mol Wt
315.325
Pmi X
185.247
Cas Id
30803-79-3
Energy
74.43
Sc 3 C
11
Sc 3 P
63
Smiles
CN1CCC2=CC(C3C(C21)C4=CC5=C(C=C4C(=O)O3)OCO5)O
Zagreb
138
Chi 3 C
1.83757
Chi 3 P
9.92397
Chi V 0
12.6902
Chi V 1
7.867
Chi V 2
6.59604
Kappa 1
15.2702
Kappa 2
5.5
Kappa 3
2.21718
Mol Log P
1.0429
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
80.892
Chi 3 Ch
0
Dipole X
4.89304
Dipole Y
-3.07301
Dipole Z
-0.1759
Iac Mean
1.55734
In Ch Ikey
DGQPIOQRPAGNGB-DANNLKNASA-N
Is Chiral
0
Ob Score
51.64996151.6499612551.65
Suppress
1
Tcm Name
君子兰
Admet Bbb
-0.871
Chi V 3 C
0.95083
Chi V 3 P
5.39038
Es Sum D O
12.395
Es Sum T N
0
E Adj Equ
375.786
E Adj Mag
536.955
Hba Count
4
Hbd Count
1
Iac Total
62.2937
Jurs Rasa
0.64224
Jurs Rncg
0.18554
Jurs Rncs
8.78731
Jurs Rpcg
0.2919
Jurs Rpcs
2.18554
Jurs Rpsa
0.35775
Jurs Sasa
452.409
Jurs Tasa
290.556
Jurs Tpsa
161.853
Num Atoms
23
Num Bonds
27
Num Rings
5
Shadow Xy
78.3274
Shadow Xz
46.203
Shadow Yz
37.3825
Shadow Nu
2.22216
Tcm Name2
JUN ZI LAN
V Adj Equ
251.567
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/3856.mol2
Reference
6, 658, 3829
Chi V 3 Ch
0
Dipole Mag
5.78067
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
10.446
Es Sum Ss O
16.444
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.8314
Kappa 2 Am
4.71852
Kappa 3 Am
1.83889
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.59
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.637
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.861
Es Sum Dss C
0.818
Es Sum S Ch3
2.072
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.266
Jurs Dpsa 1
-175.137
Jurs Dpsa 3
67.0208
Jurs Fnsa 1
0.69356
Jurs Fnsa 2
-1.44375
Jurs Fnsa 3
-0.11764
Jurs Fpsa 1
0.30643
Jurs Fpsa 2
0.30806
Jurs Fpsa 3
0.0305
Jurs Pnsa 1
313.773
Jurs Pnsa 2
-653.165
Jurs Pnsa 3
-53.2206
Jurs Ppsa 1
138.636
Jurs Ppsa 3
13.8002
Jurs Wnsa 1
141.954
Jurs Wnsa 2
-295.498
Jurs Wnsa 3
-24.0775
Jurs Wpsa 1
62.7202
Jurs Wpsa 3
6.24334
Num Pi Bonds
0
Tcm Name En
Scarlet Kafirlily
Admet Psa 2 D
68.259
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.049
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.251
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
1.173
Admet Ext Ppb
-0.313174
Drug Likeness
0.57
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
1
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
17
Num Ring Bonds
24
Organic Count
23
Rad Of Gyration
3.23067
Shadow Xyfrac
0.64387
Shadow Xzfrac
0.68721
Shadow Yzfrac
0.68285
Strain Energy
31.7
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
315.111
Molecular Sasa
467.292
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.223
Shadow Ylength
9.9526
Shadow Zlength
5.50048
Admet Bbb Level
3
Isomeric Smiles
CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)O
Molecular Savol
410.781
Molecule Weight
315.35
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.02943
Admet Solubility
-3.254
Canonical Smiles
CN1CCC2=CC(C3C(C21)C4=CC5=C(C=C4C(=O)O3)OCO5)O
Herb Alias Names
477-17-8HIPPEASTRINE HBrHippeastrine hydrobromide22352-41-6CHEBI:5724(+)-Hippeastrine(2S,3S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-onePrestwick3_000675Hippeastrine (Hydrobromide)
Minimized Energy
42.73
Molecular Weight
315.110
Molecular Volume
241.81
Molecular Weight
315.32
Molecule Formula
C17H17NO5
Num Macro Chains
0
Molecular Formula
C17H17NO5
Molecular Formula
C17H17NO5
Molecular Formula
C17H17NO5
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6413.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
92.2093
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.292
Admet Ext Hepatotoxic
-3.27026
Admet Unknown Alog P98
0
Molecular Surface Area
282.21
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
68.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.197
Admet Ext Ppb Applicability#Md
15.992
Fda Maximum Daily Dose (Fdamdd)
0.920
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.3838
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.241
Admet Ext Hepatotoxic Applicability#Md
14.5843
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.570