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Herb: 4Ingredient: 1Reference: 5Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16406
- Core Entity Id
- 21405
- Source Entity Count
- 1
- Preferred Name
- Deguelin
- Name En
- Pubchem Id
- 107935
- Smiles Canonical
- CC1(C=CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)C
- Molecular Formula
- C23H22O6
- Molecular Weight
- 394.4230
- Inchikey
- ORDAZKGHSNRHTD-UXHICEINSA-N
- Inchi
- InChI=1S/C23H22O6/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/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0079
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7670
- Polar Surface Area
- 63.2200
- Molecular Volume
- 312.1200
- Alogp
- 3.5670
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deguelin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deguelin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Deguelin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
deguelin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Deguelin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-cis-deguelin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-cis-deguelin
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,14S)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,14S)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7aS,13aS)-9,10-Dimethoxy-3,3-dimethyl-13,13a-dihydro-3H-pyrano[2,3-c:6,5-f']dichromen-7(7aH)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(7aS,13aS)-9,10-Dimethoxy-3,3-dimethyl-13,13a-dihydro-3H-pyrano[2,3-c:6,5-f']dichromen-7(7aH)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
522-17-8
Role
alias
Source
HERB_v2
Preferred
No
Name
522-17-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4357
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4357
Role
alias
Source
itcmdb_public
Preferred
No
Name
DEGUELIN(-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
K5Z93K66IE
Role
alias
Source
itcmdb_public
Preferred
No
Name
K5Z93K66IE
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD01740600
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD01740600
Role
alias
Source
itcmdb_public
Preferred
No
Name
木蓝;鱼藤;灰叶根;毛鱼藤;山毛豆;木榄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU LAN;Lonchocarpus sp.;YU TENG;HUI YE GEN;MAO YU TENG;Tephrosia sp. (Fabaceae)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Bruguiera;Trifoliate Jewelvine;Purple Tephrosia Root ;Tubaroot Iewelvine ;True Indigo
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Deguelin(-)-cis-deguelin(1S,14S)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one(7aS,13aS)-9,10-Dimethoxy-3,3-dimethyl-13,13a-dihydro-3H-pyrano[2,3-c:6,5-f']dichromen-7(7aH)-one522-17-8CHEBI:4357DEGUELIN(-)K5Z93K66IEMFCD01740600木蓝;鱼藤;灰叶根;毛鱼藤;山毛豆;木榄MU LAN;Lonchocarpus sp.;YU TENG;HUI YE GEN;MAO YU TENG;Tephrosia sp. (Fabaceae)Common Bruguiera;Trifoliate Jewelvine;Purple Tephrosia Root ;Tubaroot Iewelvine ;True Indigo
Cross References
Trusted external identifiers retained for this final record.
Hit
C0003
Herb
HBIN022961
Npass
NPC165549
Tcmid
4871
Pub Chem
107935
Tcmbank
TCMBANKIN000082TCMBANKIN053274
Etcm Ingredient
Deguelin
Itcmdb Generated
ITX-INGREDIENT-566C7C4FAE66ITX-INGREDIENT-2887F00BED85
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.16832
Jx
1.54878
Jy
1.63007
Bic
0.77802
Cic
0.68965
Phi
4.23807
Sic
0.85803
Log D
3.567
Sc 0
29
Sc 1
33
Sc 2
51
Alog P
3.567
Chi 0
20.3361
Chi 1
13.9141
Chi 2
13.4776
In Ch I
InChI=1S/C23H22O6/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/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1
Mol Wt
394.4230000000002
Pmi X
141.663
Energy
52.62
Sc 3 C
15
Sc 3 P
73
Smiles
CC1(C=CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)C
Zagreb
168
Chi 3 C
2.88833
Chi 3 P
11.8511
Chi V 0
16.7754
Chi V 1
9.56474
Chi V 2
7.94715
Kappa 1
20.8779
Kappa 2
7.84775
Kappa 3
3.55188
Mol Log P
4.007900000000003
Sc 3 Ch
0
Alog P Mr
107.216
Chi 3 Ch
0
Dipole X
1.52041
Dipole Y
-1.05415
Dipole Z
0.60062
Iac Mean
1.40459
In Ch Ikey
ORDAZKGHSNRHTD-UXHICEINSA-N
Is Chiral
0
Tcm Name
木蓝;鱼藤;灰叶根;毛鱼藤;山毛豆;木榄
Admet Bbb
-0.032
Chi V 3 C
1.48138
Chi V 3 P
5.62354
Es Sum D O
13.508
Es Sum T N
0
E Adj Equ
488.507
E Adj Mag
680.587
Hba Count
6
Hbd Count
0
Iac Total
71.6345
Jurs Rasa
0.81668
Jurs Rncg
0.15274
Jurs Rncs
2.91308
Jurs Rpcg
0.14938
Jurs Rpcs
0.39687
Jurs Rpsa
0.18331
Jurs Sasa
570.479
Jurs Tasa
465.904
Jurs Tpsa
104.575
Num Atoms
29
Num Bonds
33
Num Rings
5
Shadow Xy
98.0897
Shadow Xz
72.9761
Shadow Yz
34.9082
Shadow Nu
3.14045
Tcm Name2
MU LAN;Lonchocarpus sp.;YU TENG;HUI YE GEN;MAO YU TENG;Tephrosia sp. (Fabaceae)
V Adj Equ
333.703
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/2037.mol2
Reference
6, 900, 4982
Chi V 3 Ch
0
Dipole Mag
1.94515
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
29.032
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.6643
Kappa 2 Am
6.58499
Kappa 3 Am
2.87425
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
7.201
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.116
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.94
Es Sum Dss C
0.008
Es Sum S Ch3
7.115
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-90.3246
Jurs Dpsa 3
56.4645
Jurs Fnsa 1
0.57916
Jurs Fnsa 2
-1.31421
Jurs Fnsa 3
-0.07473
Jurs Fpsa 1
0.42083
Jurs Fpsa 2
0.49385
Jurs Fpsa 3
0.02425
Jurs Pnsa 1
330.402
Jurs Pnsa 2
-749.727
Jurs Pnsa 3
-42.6285
Jurs Ppsa 1
240.077
Jurs Ppsa 3
13.836
Jurs Wnsa 1
188.487
Jurs Wnsa 2
-427.703
Jurs Wnsa 3
-24.3187
Jurs Wpsa 1
136.959
Jurs Wpsa 3
7.89313
Num Pi Bonds
0
Tcm Name En
Common Bruguiera;Trifoliate Jewelvine;Purple Tephrosia Root ;Tubaroot Iewelvine ;True Indigo
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
0.275
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.885
Es Sum Sss Nh
0
Es Sum Ssss C
-0.398
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
3.567
Admet Ext Ppb
3.23218
Drug Likeness
0.767
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
1
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
22
Num Ring Bonds
26
Organic Count
29
Rad Of Gyration
4.13878
Shadow Xyfrac
0.64927
Shadow Xzfrac
0.74756
Shadow Yzfrac
0.72564
Strain Energy
41.56
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
394.142
Molecular Sasa
581.389
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.509
Shadow Ylength
8.62841
Shadow Zlength
5.57531
Admet Bbb Level
2
Isomeric Smiles
CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)C
Molecular Savol
512.105
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.40957
Admet Solubility
-5.569
Canonical Smiles
CC1(C=CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)C
Herb Alias Names
522-17-8(-)-Deguelin(-)-cis-deguelinDEGUELIN(-)CHEBI:4357MFCD01740600K5Z93K66IE(7aS,13aS)-9,10-Dimethoxy-3,3-dimethyl-13,13a-dihydro-3H-pyrano[2,3-c:6,5-f']dichromen-7(7aH)-one(1S,14S)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
Minimized Energy
11.06
Molecular Weight
394.140
Molecular Volume
312.12
Molecular Weight
394.4 g/mol
Num Macro Chains
0
Molecular Formula
C23H22O6
Molecular Formula
C23H22O6
Molecular Formula
C23H22O6
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
-4.96
Admet Ext Hepatotoxic
-5.01418
Admet Unknown Alog P98
0
Molecular Surface Area
384.46
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
0.126
Admet Ext Ppb Applicability#Md
13.1569
Fda Maximum Daily Dose (Fdamdd)
0.847
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.4605
Admet Ext Ppb Applicability#Mdpvalue
0.003234
Molecular Fractional Polar Surface Area
0.164
Admet Ext Hepatotoxic Applicability#Md
12.7334
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000006
Quantitative Estimate Of Drug Likeness（Qed）
0.767