ITCMDBv1
IngredientID 24993

Ludovicin a

C15H20O4

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Herb: 3Ingredient: 1Target: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24993
Core Entity Id
30976
Source Entity Count
1
Preferred Name
Ludovicin a
Name En
Pubchem Id
168722
Smiles Canonical
CC12CCC3C(C1C4(C(O4)CC2O)C)OC(=O)C3=C
Molecular Formula
C15H20O4
Molecular Weight
264.3210
Inchikey
OAWNDSFRANSMHG-PDIQHLCYSA-N
Inchi
InChI=1S/C15H20O4/c1-7-8-4-5-14(2)9(16)6-10-15(3,19-10)12(14)11(8)18-13(7)17/h8-12,16H,1,4-6H2,2-3H3/t8-,9-,10+,11-,12+,14-,15+/m0/s1
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@H]([C@H]1[C@]4([C@H](O4)C[C@@H]2O)C)OC(=O)C3=C
Cas Id
Ob Score
Mol Logp
1.4226
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.4080
Polar Surface Area
59.0600
Molecular Volume
216.4300
Alogp
0.9240

Names

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

Name
Ludovicin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ludovicin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ludovicin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ludovicin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,6S,9R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo(7.5.0.02,6.012,14)tetradecan-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,6S,9R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
22740-13-2
Role
alias
Source
HERB_v2
Preferred
No
Name
22740-13-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
27740-13-2
Role
alias
Source
HERB_v2
Preferred
No
Name
27740-13-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09498
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09498
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6560
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6560
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL425189
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL425189
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70945414
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70945414
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxireno(7,8)naphtho(1,2-b)furan-7(2H)-one, decahydro-3-hydroxy-3a,8c-dimethyl-6-methylene-, (1aR-(1aalpha,3beta,3aalpha,5abeta,8aalpha,8bbeta,8calpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxireno(7,8)naphtho(1,2-b)furan-7(2H)-one, decahydro-3-hydroxy-3a,8c-dimethyl-6-methylene-, (1aR-(1aalpha,3beta,3aalpha,5abeta,8aalpha,8bbeta,8calpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
陆得威蒿;墨西哥蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU DE WEI HAO;MO XI GE HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Western Sage ;Mexico Wormwood*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2S,6S,9R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo(7.5.0.02,6.012,14)tetradecan-4-one(1S,2S,6S,9R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one22740-13-227740-13-2C09498CHEBI:6560CHEMBL425189DTXSID70945414Oxireno(7,8)naphtho(1,2-b)furan-7(2H)-one, decahydro-3-hydroxy-3a,8c-dimethyl-6-methylene-, (1aR-(1aalpha,3beta,3aalpha,5abeta,8aalpha,8bbeta,8calpha))-陆得威蒿;墨西哥蒿LU DE WEI HAO;MO XI GE HAOWestern Sage ;Mexico Wormwood*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN033703
Npass
NPC136781
Tcmid
13066
Pub Chem
168722
Tcmbank
TCMBANKIN011765TCMBANKIN056389
Etcm Ingredient
Ludovicin A
Itcmdb Generated
ITX-INGREDIENT-400EB8C72112ITX-INGREDIENT-AE771E65729E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.82687
Jx
1.72656
Jy
1.79917
Bic
0.83465
Cic
0.42105
Phi
2.09484
Sic
0.90088
Log D
0.924
Sc 0
19
Sc 1
22
Sc 2
38
Alog P
0.924
Chi 0
13.577
Chi 1
8.87668
Chi 2
9.46559
In Ch I
InChI=1S/C15H20O4/c1-7-8-4-5-14(2)9(16)6-10-15(3,19-10)12(14)11(8)18-13(7)17/h8-12,16H,1,4-6H2,2-3H3/t8-,9-,10+,11-,12+,14-,15+/m0/s1
Mol Wt
264.321
Pmi X
108.508
Energy
83.09
Sc 3 C
15
Sc 3 P
56
Smiles
CC12CCC3C(C1C4(C(O4)CC2O)C)OC(=O)C3=C
Zagreb
120
Chi 3 C
2.51764
Chi 3 P
8.65071
Chi V 0
11.3871
Chi V 1
7.13387
Chi V 2
7.06565
Kappa 1
12.719
Kappa 2
3.60249
Kappa 3
1.46938
Mol Log P
1.4226
Sc 3 Ch
1
Alog P Mr
67.325
Chi 3 Ch
0.20412
Dipole X
1.01981
Dipole Y
3.35759
Dipole Z
2.70037
Iac Mean
1.36125
In Ch Ikey
OAWNDSFRANSMHG-PDIQHLCYSA-N
Is Chiral
0
Tcm Name
陆得威蒿;墨西哥蒿
Admet Bbb
-0.754
Chi V 3 C
1.76127
Chi V 3 P
6.05902
Es Sum D O
11.8
Es Sum T N
0
E Adj Equ
303.538
E Adj Mag
474.842
Hba Count
3
Hbd Count
1
Iac Total
53.0888
Jurs Rasa
0.70578
Jurs Rncg
0.24629
Jurs Rncs
8.39182
Jurs Rpcg
0.41831
Jurs Rpcs
3.73825
Jurs Rpsa
0.29421
Jurs Sasa
406.203
Jurs Tasa
286.692
Jurs Tpsa
119.511
Num Atoms
19
Num Bonds
22
Num Rings
4
Shadow Xy
63.0972
Shadow Xz
42.7049
Shadow Yz
34.6448
Shadow Nu
1.67537
Tcm Name2
LU DE WEI HAO;MO XI GE HAO
V Adj Equ
193.045
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/4991.mol2
Reference
658
Chi V 3 Ch
0.11785
Dipole Mag
4.42781
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
10.484
Es Sum Ss O
11.461
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.0629
Kappa 2 Am
3.29953
Kappa 3 Am
1.32226
Num Hdonors
1
Num Chains
5
Num Rings3
1
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
3.882
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.34
Es Sum S Ch3
4.222
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-204.77
Jurs Dpsa 3
53.3276
Jurs Fnsa 1
0.75205
Jurs Fnsa 2
-1.19826
Jurs Fnsa 3
-0.11509
Jurs Fpsa 1
0.24794
Jurs Fpsa 2
0.17108
Jurs Fpsa 3
0.0162
Jurs Pnsa 1
305.486
Jurs Pnsa 2
-486.737
Jurs Pnsa 3
-46.747
Jurs Ppsa 1
100.716
Jurs Ppsa 3
6.58066
Jurs Wnsa 1
124.089
Jurs Wnsa 2
-197.714
Jurs Wnsa 3
-18.9888
Jurs Wpsa 1
40.9113
Jurs Wpsa 3
2.67308
Num Pi Bonds
0
Tcm Name En
Western Sage ;Mexico Wormwood*
Admet Psa 2 D
55.976
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.483
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.227
Es Sum Sss Nh
0
Es Sum Ssss C
-0.449
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
0.924
Admet Ext Ppb
-3.22803
Drug Likeness
0.408
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
17
Organic Count
19
Rad Of Gyration
2.47343
Shadow Xyfrac
0.67568
Shadow Xzfrac
0.59228
Shadow Yzfrac
0.62156
Strain Energy
12.58
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
264.136
Molecular Sasa
395.939
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9908
Shadow Ylength
8.49641
Shadow Zlength
6.56019
Admet Bbb Level
3
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@H]([C@H]1[C@]4([C@H](O4)C[C@@H]2O)C)OC(=O)C3=C
Molecular Savol
341.578
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.35756
Admet Solubility
-2.671
Canonical Smiles
CC12CCC3C(C1C4(C(O4)CC2O)C)OC(=O)C3=C
Herb Alias Names
27740-13-2CHEBI:6560(1S,2S,6S,9R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one22740-13-2Oxireno(7,8)naphtho(1,2-b)furan-7(2H)-one, decahydro-3-hydroxy-3a,8c-dimethyl-6-methylene-, (1aR-(1aalpha,3beta,3aalpha,5abeta,8aalpha,8bbeta,8calpha))-C09498CHEMBL425189(1S,2S,6S,9R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo(7.5.0.02,6.012,14)tetradecan-4-oneDTXSID70945414
Minimized Energy
70.51
Molecular Weight
264.140
Molecular Volume
216.43
Molecular Weight
264.32 g/mol
Num Macro Chains
0
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.106
Admet Ext Hepatotoxic
-5.78797
Admet Unknown Alog P98
0
Molecular Surface Area
258.87
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
4
Molecular Polar Surface Area
59.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.229
Admet Ext Ppb Applicability#Md
11.6732
Fda Maximum Daily Dose (Fdamdd)
0.875
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.56006
Admet Ext Ppb Applicability#Mdpvalue
0.183838
Molecular Fractional Polar Surface Area
0.228
Admet Ext Hepatotoxic Applicability#Md
11.4297
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.563029
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001447
Quantitative Estimate Of Drug Likeness（Qed）
0.408