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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16443
- Core Entity Id
- 21446
- Source Entity Count
- 1
- Preferred Name
- Dehydrodeguelin
- Name En
- Pubchem Id
- 3083803
- Smiles Canonical
- CC1(C=CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)C
- Molecular Formula
- C23H20O6
- Molecular Weight
- 392.4070
- Inchikey
- NGQVFILFHVPLFE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H20O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10H,11H2,1-4H3
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5538
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6370
- Polar Surface Area
- 63.2200
- Molecular Volume
- 297.7200
- Alogp
- 3.5880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dehydrodeguelin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dehydrodeguelin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydrodeguelin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dehydrodeguelin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
dehydrodeguelin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17,18-DIMETHOXY-7,7-DIMETHYL-2,8,21-TRIOXAPENTACYCLO[12.8.0.0(3),(1)(2).0?,?.0(1)?,(2)?]DOCOSA-1(14),3,5,9,11,15,17,19-OCTAEN-13-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),5,10,15,17,19-octaen-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),5,10,15,17,19-octaen-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2-Dimethyl-7,6-(4,5-dimethoxy-1,2-phenyleneoxymethylene)-2H,8H-1,5-dioxaphenanthrene-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
3466-23-7
Role
alias
Source
TCMBank
Preferred
No
Name
3466-23-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
3466-23-7
Role
alias
Source
HERB_v2
Preferred
No
Name
3H-Bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(13H)-one, 9,10-dimethoxy-3,3-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
3H-Bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(13H)-one, 9,10-dimethoxy-3,3-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
3H-Bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(13H)-one, 9,10-dimethoxy-3,3-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4CN-2677
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Dimethoxy-3,3-dimethyl-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7-(13H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
9324AF
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MJ1BE
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948910
Role
alias
Source
TCMBank
Preferred
No
Name
BG01376109
Role
alias
Source
TCMBank
Preferred
No
Name
C23H20O6
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:186773
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:186773
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL465673
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL465673
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL465673
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60188217
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60188217
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60188217
Role
alias
Source
HERB_v2
Preferred
No
Name
Dehydrodeguelin
Role
alias
Source
TCMBank
Preferred
No
Name
Dehydrodeguelin,7a,13a-Didehydrodeguelin
Role
alias
Source
TCMBank
Preferred
No
Name
Dehydrodeguelin,7a,13a-Didehydrodeguelin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydrodeguelin,7a,13a-Didehydrodeguelin
Role
alias
Source
HERB_v2
Preferred
No
Name
FT-0701573
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12060068
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-141-929
Role
alias
Source
TCMBank
Preferred
No
Name
NGQVFILFHVPLFE-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
NGQVFILFHVPLFE-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
NGQVFILFHVPLFE-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16694597
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL16694597
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16694597
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC13434200
Role
alias
Source
TCMBank
Preferred
No
Name
木蓝; 木榄; 灰叶根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU LAN; HUI YE GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Bruguiera; True Indigo; Purple Tephrosia Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
17,18-DIMETHOXY-7,7-DIMETHYL-2,8,21-TRIOXAPENTACYCLO[12.8.0.0(3),(1)(2).0?,?.0(1)?,(2)?]DOCOSA-1(14),3,5,9,11,15,17,19-OCTAEN-13-ONE17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),5,10,15,17,19-octaen-13-one2,2-Dimethyl-7,6-(4,5-dimethoxy-1,2-phenyleneoxymethylene)-2H,8H-1,5-dioxaphenanthrene-8-one3466-23-73H-Bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(13H)-one, 9,10-dimethoxy-3,3-dimethyl-4CN-26779,10-Dimethoxy-3,3-dimethyl-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7-(13H)-one9324AFAC1MJ1BEAKOS032948910BG01376109C23H20O6CHEBI:186773CHEMBL465673DTXSID60188217Dehydrodeguelin,7a,13a-DidehydrodeguelinFT-0701573LMPK12060068MolPort-039-141-929NGQVFILFHVPLFE-UHFFFAOYSA-NSCHEMBL16694597ZINC13434200木蓝; 木榄; 灰叶根MU LAN; HUI YE GENCommon Bruguiera; True Indigo; Purple Tephrosia Root
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023004
Npass
NPC180340
Tcmid
4897
Sym Map
SMIT14946
Pub Chem
3083803
Tcmbank
TCMBANKIN028273TCMBANKIN053275
Etcm Ingredient
Dehydrodeguelin
Itcmdb Generated
ITX-INGREDIENT-63665A4CCC91ITX-INGREDIENT-E3F90C897708
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.96143
Jx
1.58373
Jy
1.66708
Bic
0.73464
Cic
0.89655
Phi
4.09713
Sic
0.81544
Log D
3.588
Sc 0
29
Sc 1
33
Sc 2
51
Type
Other ingredients
Alog P
3.588
Chi 0
20.3361
Chi 1
13.9141
Chi 2
13.4776
In Ch I
InChI=1S/C23H20O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10H,11H2,1-4H3
Mol Wt
392.4070000000002
Pmi X
141.581
Energy
51.84
Sc 3 C
15
Sc 3 P
73
Smiles
CC1(C=CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)C
Zagreb
168
Chi 3 C
2.88833
Chi 3 P
11.8511
Chi V 0
16.6207
Chi V 1
9.31778
Chi V 2
7.61429
Kappa 1
20.8779
Kappa 2
7.84775
Kappa 3
3.55188
Mol Log P
4.553800000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
108.623
Chi 3 Ch
0
Dipole X
-1.08894
Dipole Y
1.72521
Dipole Z
0.08347
Iac Mean
1.41082
In Ch Ikey
NGQVFILFHVPLFE-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
木蓝; 木榄; 灰叶根
Admet Bbb
-0.025
Chi V 3 C
1.41744
Chi V 3 P
5.27011
Es Sum D O
13.45
Es Sum T N
0
E Adj Equ
488.507
E Adj Mag
680.587
Hba Count
6
Hbd Count
0
Iac Total
69.1305
Jurs Rasa
0.82914
Jurs Rncg
0.15567
Jurs Rncs
3.20259
Jurs Rpcg
0.16092
Jurs Rpcs
1.28265
Jurs Rpsa
0.17085
Jurs Sasa
578.218
Jurs Tasa
479.43
Jurs Tpsa
98.7887
Num Atoms
29
Num Bonds
33
Num Rings
5
Shadow Xy
103.073
Shadow Xz
59.9326
Shadow Yz
29.828
Shadow Nu
2.9934
Tcm Name2
MU LAN; HUI YE GEN
V Adj Equ
333.703
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/2054.mol2
Reference
946, 1138, 1188
Chi V 3 Ch
0
Dipole Mag
2.04183
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
28.799
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.4206
Kappa 2 Am
6.45022
Kappa 3 Am
2.8035
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
5
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.053
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.708
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.901
Es Sum Dss C
0.855
Es Sum S Ch3
7.068
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-76.8099
Jurs Dpsa 3
56.1436
Jurs Fnsa 1
0.56641
Jurs Fnsa 2
-1.26101
Jurs Fnsa 3
-0.06964
Jurs Fpsa 1
0.43358
Jurs Fpsa 2
0.53431
Jurs Fpsa 3
0.02746
Jurs Pnsa 1
327.514
Jurs Pnsa 2
-729.136
Jurs Pnsa 3
-40.262
Jurs Ppsa 1
250.704
Jurs Ppsa 3
15.8816
Jurs Wnsa 1
189.375
Jurs Wnsa 2
-421.6
Jurs Wnsa 3
-23.2802
Jurs Wpsa 1
144.962
Jurs Wpsa 3
9.18302
Num Pi Bonds
0
Tcm Name En
Common Bruguiera; True Indigo; Purple Tephrosia Root
Admet Psa 2 D
61.951
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.155
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.41
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
3.588
Admet Ext Ppb
1.11552
Drug Likeness
0.637
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
3
Es Count S Ch3
4
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
6
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
26
Organic Count
29
Rad Of Gyration
4.26158
Shadow Xyfrac
0.70454
Shadow Xzfrac
0.58446
Shadow Yzfrac
0.61031
Strain Energy
35.87
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
392.126
Molecular Sasa
579.242
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.52
Shadow Ylength
8.35026
Shadow Zlength
5.85285
Admet Bbb Level
2
Isomeric Smiles
CC1(C=CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)C
Molecular Savol
511.789
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.40817
Admet Solubility
-5.587
Canonical Smiles
CC1(C=CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)C
Herb Alias Names
3466-23-7Dehydrodeguelin,7a,13a-Didehydrodeguelin17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),5,10,15,17,19-octaen-13-one3H-Bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(13H)-one, 9,10-dimethoxy-3,3-dimethyl-CHEMBL465673SCHEMBL16694597DTXSID60188217CHEBI:186773NGQVFILFHVPLFE-UHFFFAOYSA-N
Minimized Energy
15.97
Molecular Weight
392.130
Molecular Volume
297.72
Molecular Weight
392.4 g/mol
Molecule Formula
C23H20O6
Num Macro Chains
0
Molecular Formula
C23H20O6
Molecular Formula
C23H20O6
Molecular Formula
C23H20O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
73.6441
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.819
Admet Ext Hepatotoxic
-2.47215
Admet Unknown Alog P98
0
Molecular Surface Area
382.38
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
6
Molecular Polar Surface Area
63.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.127
Admet Ext Ppb Applicability#Md
11.0504
Fda Maximum Daily Dose (Fdamdd)
0.448
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4333
Admet Ext Ppb Applicability#Mdpvalue
0.460535
Molecular Fractional Polar Surface Area
0.165
Admet Ext Hepatotoxic Applicability#Md
11.3713
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000107
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001781
Quantitative Estimate Of Drug Likeness（Qed）
0.637