ITCMDBv1
IngredientID 10567

Ambelline

C18H21NO5

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Herb: 3Ingredient: 1Target: 2Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10567
Core Entity Id
14907
Source Entity Count
1
Preferred Name
Ambelline
Name En
Pubchem Id
25092366
Smiles Canonical
COC1CC2C3(C=C1)C(CN2CC4=C(C5=C(C=C34)OCO5)OC)O
Molecular Formula
C18H21NO5
Molecular Weight
331.3680
Inchikey
QAHZAHIPKNLGAS-KZRPXEQKSA-N
Inchi
InChI=1S/C18H21NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15,20H,5,7-9H2,1-2H3/t10-,14+,15-,18+/m0/s1
Isomeric Smiles
CO[C@@H]1C[C@@H]2[C@]3(C=C1)[C@H](CN2CC4=C(C5=C(C=C34)OCO5)OC)O
Cas Id
Ob Score
Mol Logp
1.1953
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.8220
Polar Surface Area
60.3900
Molecular Volume
264.7900
Alogp
0.8030

Names

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

Name
Ambelline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ambelline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ambelline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ambelline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,13R,15R,18R)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,13R,15R,18R)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3alpha,11S)-1,2-Didehydro-3,7-dimethoxycrinan-11-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3alpha,11S)-1,2-Didehydro-3,7-dimethoxycrinan-11-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3660-62-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3660-62-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08517
Role
alias
Source
HERB_v2
Preferred
No
Name
C08517
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2626
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2626
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1173110
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1173110
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105744
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105744
Role
alias
Source
itcmdb_public
Preferred
No
Name
孤挺花;劳氏文殊兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GU TING HUA;LAO SHI WEN SHU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
jersey Lily;Laurent Crinum*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,13R,15R,18R)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol(3alpha,11S)-1,2-Didehydro-3,7-dimethoxycrinan-11-ol3660-62-6C08517CHEBI:2626CHEMBL1173110Q27105744孤挺花;劳氏文殊兰GU TING HUA;LAO SHI WEN SHU LANjersey Lily;Laurent Crinum*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015821
Npass
NPC244554
Tcmid
1021
Pub Chem
25092366
Tcmbank
TCMBANKIN031742TCMBANKIN055049
Etcm Ingredient
Ambelline
Itcmdb Generated
ITX-INGREDIENT-5AC49917A3B2ITX-INGREDIENT-42668B51BAD3

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.0535
Jx
1.68891
Jy
1.78055
Bic
0.8107
Cic
0.53145
Phi
3.1961
Sic
0.88408
Log D
-0.758
Sc 0
24
Sc 1
28
Sc 2
44
Alog P
0.803
Chi 0
16.4743
Chi 1
11.685
Chi 2
10.833
In Ch I
InChI=1S/C18H21NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15,20H,5,7-9H2,1-2H3/t10-,14+,15-,18+/m0/s1
Mol Wt
331.3680000000001
Pmi X
156.739
Energy
77.87
Sc 3 C
13
Sc 3 P
70
Smiles
COC1CC2C3(C=C1)C(CN2CC4=C(C5=C(C=C34)OCO5)OC)O
Zagreb
144
Chi 3 C
1.83531
Chi 3 P
10.6113
Chi V 0
13.8199
Chi V 1
8.32911
Chi V 2
6.93274
Kappa 1
16.1939
Kappa 2
5.75
Kappa 3
2.07428
Mol Log P
1.1953
Sc 3 Ch
0
Alog P Mr
87.567
Chi 3 Ch
0
Dipole X
-1.06169
Dipole Y
-5.57217
Dipole Z
0.55337
Iac Mean
1.51614
In Ch Ikey
QAHZAHIPKNLGAS-KZRPXEQKSA-N
Is Chiral
0
Tcm Name
孤挺花;劳氏文殊兰
Admet Bbb
-0.853
Chi V 3 C
1.07566
Chi V 3 P
6.05015
Es Sum D O
0
Es Sum T N
0
E Adj Equ
397.214
E Adj Mag
568.43
Hba Count
4
Hbd Count
1
Iac Total
68.2264
Jurs Rasa
0.7311
Jurs Rncg
0.17594
Jurs Rncs
6.93748
Jurs Rpcg
0.17633
Jurs Rpcs
8.81598
Jurs Rpsa
0.26889
Jurs Sasa
485.295
Jurs Tasa
354.802
Jurs Tpsa
130.493
Num Atoms
24
Num Bonds
28
Num Rings
5
Shadow Xy
80.2155
Shadow Xz
53.3419
Shadow Yz
39.1502
Shadow Nu
2.17679
Tcm Name2
GU TING HUA;LAO SHI WEN SHU LAN
V Adj Equ
265.034
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/351.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
5.69933
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
10.956
Es Sum Ss O
22.437
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.0126
Kappa 2 Am
5.10948
Kappa 3 Am
1.79275
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
0
Es Count T N
0
Es Sum Aa Ch
2.038
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.305
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.217
Es Sum Dss C
0
Es Sum S Ch3
3.394
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.34
Jurs Dpsa 1
50.8929
Jurs Dpsa 3
67.156
Jurs Fnsa 1
0.44756
Jurs Fnsa 2
-0.99312
Jurs Fnsa 3
-0.10166
Jurs Fpsa 1
0.55243
Jurs Fpsa 2
0.49726
Jurs Fpsa 3
0.03672
Jurs Pnsa 1
217.201
Jurs Pnsa 2
-481.954
Jurs Pnsa 3
-49.335
Jurs Ppsa 1
268.094
Jurs Ppsa 3
17.821
Jurs Wnsa 1
105.407
Jurs Wnsa 2
-233.89
Jurs Wnsa 3
-23.9421
Jurs Wpsa 1
130.105
Jurs Wpsa 3
8.64843
Num Pi Bonds
0
Tcm Name En
jersey Lily;Laurent Crinum*
Admet Psa 2 D
59.888
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.469
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.143
Es Sum Sss Nh
0
Es Sum Ssss C
-0.434
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
0.803
Admet Ext Ppb
-3.38837
Drug Likeness
0.822
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
2
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
21
Num Ring Bonds
23
Organic Count
24
Rad Of Gyration
3.35253
Shadow Xyfrac
0.61262
Shadow Xzfrac
0.56986
Shadow Yzfrac
0.65085
Strain Energy
38.54
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
331.142
Molecular Sasa
498.481
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2744
Shadow Ylength
9.17296
Shadow Zlength
6.55751
Admet Bbb Level
3
Isomeric Smiles
CO[C@@H]1C[C@@H]2[C@]3(C=C1)[C@H](CN2CC4=C(C5=C(C=C34)OCO5)OC)O
Molecular Savol
435.031
Num Atom Classes
24
Num Bridge Bonds
9
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.01335
Admet Solubility
-2.794
Canonical Smiles
COC1CC2C3(C=C1)C(CN2CC4=C(C5=C(C=C34)OCO5)OC)O
Herb Alias Names
CHEBI:2626(3alpha,11S)-1,2-Didehydro-3,7-dimethoxycrinan-11-olC08517(1R,13R,15R,18R)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol3660-62-6CHEMBL1173110Q27105744
Minimized Energy
39.33
Molecular Weight
331.140
Molecular Volume
264.79
Molecular Weight
331.4 g/mol
Num Macro Chains
0
Molecular Formula
C18H21NO5
Molecular Formula
C18H21NO5
Molecular Formula
C18H21NO5
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
71.4008
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.822
Admet Ext Hepatotoxic
-4.00971
Admet Unknown Alog P98
0
Molecular Surface Area
315.95
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
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
60.39
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.143
Admet Ext Ppb Applicability#Md
11.8219
Fda Maximum Daily Dose (Fdamdd)
0.883
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.9828
Admet Ext Ppb Applicability#Mdpvalue
0.138119
Molecular Fractional Polar Surface Area
0.191
Admet Ext Hepatotoxic Applicability#Md
11.0544
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005206
Quantitative Estimate Of Drug Likeness（Qed）
0.822