ITCMDBv1
IngredientID 4303

14-deoxy-11,12-didehydroandrographolide

C20H28O4

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Herb: 5Ingredient: 1Reference: 1Target: 12Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4303
Core Entity Id
7970
Source Entity Count
1
Preferred Name
14-deoxy-11,12-didehydroandrographolide
Name En
Pubchem Id
146158882
Smiles Canonical
CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)CO)O
Molecular Formula
C20H28O4
Molecular Weight
332.4400
Inchikey
XMJAJFVLHDIEHF-CRBRZBHVSA-N
Inchi
InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,17-,19+,20+/m1/s1
Isomeric Smiles
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2/C=C/C3=CCOC3=O)(C)CO)O
Cas Id
42895-58-9
Ob Score
13.6000
Mol Logp
2.7678
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
0.6160
Polar Surface Area
66.7600
Molecular Volume
281.9400
Alogp
2.0970

Names

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

Name
14-Deoxy-11,12-Didehydroandrographolide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-[(E)-2-[(1R,4As,5R,6R,8Ar)-6-Hydroxy-5,8A-Dimethyl-2-Methylene-5-Methylol-Decalin-1-Yl]Vinyl]-5H-Furan-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
14-Deoxy-11,12-Didehydroandrographolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
14-Deoxy-11,12-didehydroandrographolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
14-Deoxy-11,12-didehydroandrographolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
14-deoxy-11,12-didehydroandrographolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
14-deoxy-11,12-didehydroandrographolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-[(E)-2-[(1R,4As,5R,6R,8Ar)-6-Hydroxy-5,8A-Dimethyl-2-Methylene-5-Methylol-Decalin-1-Yl]Vinyl]-5H-Furan-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]vinyl]-5H-furan-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]vinyl]-5H-furan-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-[(e)-2-[(1r,4as,5r,6r,8ar)-6-hydroxy-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]vinyl]-5h-furan-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-[(e)-2-[(1r,4as,5r,6r,8ar)-6-hydroxy-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]vinyl]-5h-furan-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
穿心莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIN LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Andrographis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
11,12-Didehydro-14-deoxyandrographolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
11,12-Didehydro-14-deoxyandrographolide
Role
alias
Source
HERB_v2
Preferred
No
Name
14-Deoxy-11,12-dehydroandrographolide
Role
alias
Source
HERB_v2
Preferred
No
Name
14-Deoxy-11,12-dehydroandrographolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
14-Deoxy-11,12-didehydroandrographolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
14-Deoxy-11,12-didehydroandrographolide
Role
alias
Source
HERB_v2
Preferred
No
Name
14-deoxy-11,12-didehydroandrographolide
Role
alias
Source
TCMBank
Preferred
No
Name
2(5H)-Furanone, 3-((1E)-2-((1R,4aS,5R,6R,8aR)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(5H)-Furanone, 3-((1E)-2-((1R,4aS,5R,6R,8aR)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-decalinyl]vinyl]-5H-furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]vinyl]-5H-furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5H-furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(E)-2-[2-Methylene-5,8aalpha-dimethyl-5alpha-(hydroxymethyl)-6alpha-hydroxydecalin-1alpha-yl]vinyl]furan-2(5H)-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-[(E)-2-[2-Methylene-5,8aalpha-dimethyl-5alpha-(hydroxymethyl)-6alpha-hydroxydecalin-1alpha-yl]vinyl]furan-2(5H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]vinyl]-2H-furan-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]vinyl]-2H-furan-5-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
42895-58-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
42895-58-9
Role
alias
Source
HERB_v2
Preferred
No
Name
5S0X4YZJ0E
Role
alias
Source
itcmdb_public
Preferred
No
Name
5S0X4YZJ0E
Role
alias
Source
HERB_v2
Preferred
No
Name
AP-10
Role
alias
Source
HERB_v2
Preferred
No
Name
AP-10
Role
alias
Source
itcmdb_public
Preferred
No
Name
BB_SC-1440
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69808
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69808
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1326087
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1326087
Role
alias
Source
SymMap_v2
Preferred
No
Name
HMS2270M24
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2270M24
Role
alias
Source
SymMap_v2
Preferred
No
Name
MEGxp0_000982
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001143514
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001143514
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00163645-01
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL13583643
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL13583643
Role
alias
Source
SymMap_v2
Preferred
No
Name
SMR001215698
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001215698
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-5S0X4YZJ0E
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5S0X4YZJ0E
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC03882527
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-[(E)-2-[(1R,4As,5R,6R,8Ar)-6-Hydroxy-5,8A-Dimethyl-2-Methylene-5-Methylol-Decalin-1-Yl]Vinyl]-5H-Furan-2-One穿心莲CHUAN XIN LIANCommon Andrographis11,12-Didehydro-14-deoxyandrographolide14-Deoxy-11,12-dehydroandrographolide2(5H)-Furanone, 3-((1E)-2-((1R,4aS,5R,6R,8aR)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethenyl)-3-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-decalinyl]vinyl]-5H-furan-2-one3-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]vinyl]-5H-furan-2-one3-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5H-furan-2-one3-[(E)-2-[2-Methylene-5,8aalpha-dimethyl-5alpha-(hydroxymethyl)-6alpha-hydroxydecalin-1alpha-yl]vinyl]furan-2(5H)-one4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one4-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]vinyl]-2H-furan-5-one42895-58-95S0X4YZJ0EAP-10BB_SC-1440CHEBI:69808CHEMBL1326087HMS2270M24MEGxp0_000982MLS001143514NCGC00163645-01SCHEMBL13583643SMR001215698UNII-5S0X4YZJ0EZINC03882527

Cross References

Trusted external identifiers retained for this final record.

Cas
42895-58-9
Herb
HBIN001406HBIN008444
Npass
NPC152778NPC205034
Tcmid
5166
Tcmsp
MOL002384MOL008202
Sym Map
SMIT00940SMIT09521
Pub Chem
146158882426207144583846570835160514979905648
Tcmbank
TCMBANKIN018632TCMBANKIN046272TCMBANKIN051788
Etcm Ingredient
14-Deoxy-11,12-didehydroandrographolide3-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]vinyl]-5H-furan-2-one
Itcmdb Generated
ITX-INGREDIENT-A394F48278AAITX-INGREDIENT-ED08DC58A293ITX-INGREDIENT-F00764FFAD8A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.886843.93872
Jx
1.871831.88734
Jy
1.917271.93287
Bic
0.792110.80269
Cic
0.646240.69812
Phi
4.57885
Sic
0.847730.85905
Log D
2.0972.579
Sc 0
24
Sc 1
26
Sc 2
40
Type
Other ingredients
Alog P
2.0972.579
Chi 0
17.5352
Chi 1
11.3254
Chi 2
10.7642
In Ch I
InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,17-,19+,20+/m1/s1
Mol Wt
332.4400000000001
Pmi X
113.717146.82
Cas Id
42895-58-9
Energy
24.6444.62
Sc 3 C
14
Sc 3 P
57
Smiles
CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)CO)OO1C(=O)[C@]([H])(\C([H])=C([H])/[C@]2([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@@](C([H])([H])O[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C3([H])[H])[C@]23C([H])([H])[H])C([H])=C1[H]
Zagreb
132
37 Flag
37
Chi 3 C
2.44764
Chi 3 P
9.9279
Chi V 0
14.572414.6248
Chi V 1
8.84778.8478
Chi V 2
8.068448.1275
C Count
20
Kappa 1
18.7811
Kappa 2
6.95749
Kappa 3
3.12834
Mol Log P
2.767800000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
94.05694.685
Chi 3 Ch
0
Dipole X
11.020712.0435
Dipole Y
-1.14174-7.77844
Dipole Z
-0.765490.38874
Iac Mean
1.29573
In Ch Ikey
XMJAJFVLHDIEHF-CRBRZBHVSA-N
Is Chiral
0
Ob Score
13.613.60034713.6003473417.6896809517.68968117.69
Suppress
0
Tcm Name
穿心莲
Admet Bbb
-0.431-0.58
Chi V 3 C
1.931551.95088
Chi V 3 P
6.77656.80805
Es Sum D O
11.65311.658
Es Sum T N
0
E Adj Equ
354.616
E Adj Mag
505.754
Hba Count
2
Hbd Count
2
Iac Total
67.3784
Jurs Rasa
0.695020.71448
Jurs Rncg
0.197180.19755
Jurs Rncs
7.56367.62006
Jurs Rpcg
0.509130.53209
Jurs Rpcs
2.459374.88361
Jurs Rpsa
0.285510.30497
Jurs Sasa
477.478501.991
Jurs Tasa
331.857358.666
Jurs Tpsa
143.325145.621
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
77.377884.2392
Shadow Xz
60.603962.1759
Shadow Yz
33.382235.537
Shadow Nu
2.117462.50543
Tcm Name2
CHUAN XIN LIAN
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/穿心莲/structure/14-deoxy-11,12-didehydroandrographolide.mol2/TCM_database/2003_3d_all/2167.mol2
Reference
2, 1521
Chi V 3 Ch
0
Dipole Mag
12.103713.5109
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
20.492
Es Sum Ss O
4.8694.957
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.5885
Kappa 2 Am
6.24798
Kappa 3 Am
2.74206
Num Hdonors
2
Num Chains
7
Num Rings3
0
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
4.2764.278
Es Sum Dds N
0
Es Sum Ds Ch
5.7457.214
Es Sum Dss C
0.9351.51
Es Sum S Ch3
4.2534.255
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-310.703-314.206
Jurs Dpsa 3
66.616868.6922
Jurs Fnsa 1
0.809470.82902
Jurs Fnsa 2
-1.62129-1.66356
Jurs Fnsa 3
-0.12085-0.12832
Jurs Fpsa 1
0.170970.19052
Jurs Fpsa 2
0.092750.10481
Jurs Fpsa 3
0.011190.01599
Jurs Pnsa 1
395.842406.347
Jurs Pnsa 2
-794.311-813.871
Jurs Pnsa 3
-60.6621-61.2693
Jurs Ppsa 1
81.635995.6444
Jurs Ppsa 3
5.347518.03014
Jurs Wnsa 1
189.006203.983
Jurs Wnsa 2
-379.266-408.556
Jurs Wnsa 3
-29.2547-30.4518
Jurs Wpsa 1
38.979348.0127
Jurs Wpsa 3
2.553314.03106
Num Pi Bonds
0
Tcm Name En
Common Andrographis
Admet Psa 2 D
67.861
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.4133.755
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.101-0.412
Es Sum Sss Nh
0
Es Sum Ssss C
-0.541-0.545
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
2.0972.579
Admet Ext Ppb
-1.61874-4.07279
Drug Likeness
0.616
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
34
Es Count Dss C
23
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
28
Num Ring Bonds
16
Organic Count
24
Rad Of Gyration
2.494792.75689
Shadow Xyfrac
0.657270.73318
Shadow Xzfrac
0.690220.69872
Shadow Yzfrac
0.669770.69469
Strain Energy
15.049.14
Es Count Ss Ch2
56
Es Count Ss Nh2
0
Es Count Sss Ch
34
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
332.199
Molecular Sasa
528.946531.103
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.726714.8319
Shadow Ylength
7.688428.64113
Shadow Zlength
5.919896.48259
Admet Bbb Level
23
Isomeric Smiles
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2/C=C/C3=CCOC3=O)(C)CO)O
Molecular Savol
457.608458.593
Molecule Weight
332.48
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.30824-2.33165
Admet Solubility
-2.914-3.335
Canonical Smiles
CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)CO)O
Herb Alias Names
42895-58-914-Deoxy-11,12-dehydroandrographolide11,12-Didehydro-14-deoxyandrographolideAP-10UNII-5S0X4YZJ0E5S0X4YZJ0E4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-oneCHEBI:698082(5H)-Furanone, 3-((1E)-2-((1R,4aS,5R,6R,8aR)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethenyl)-
Minimized Energy
15.529.58
Molecular Weight
332.200
Molecular Volume
281.94284.68
Molecular Weight
332.43332.434
Molecule Formula
C20H28O4
Num Macro Chains
0
Molecular Formula
C20H28O4
Molecular Formula
C20H28O4
Molecular Formula
C20H28O4
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.258-4.503
Admet Ext Hepatotoxic
-8.48471-9.58511
Admet Unknown Alog P98
0
Molecular Surface Area
357.46360.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
01
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.2260.227
Admet Ext Ppb Applicability#Md
10.441710.5032
Fda Maximum Daily Dose (Fdamdd)
0.9290.958
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.675110.941
Admet Ext Ppb Applicability#Mdpvalue
0.7340120.760426
Molecular Fractional Polar Surface Area
0.1840.186
Admet Ext Hepatotoxic Applicability#Md
10.16029.62111
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0246850.039716
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0628780.188742
Quantitative Estimate Of Drug Likeness（Qed）
0.737