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Herb: 1Ingredient: 1Target: 2Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9319
- Core Entity Id
- 13524
- Source Entity Count
- 1
- Preferred Name
- Abyssinone v
- Name En
- Pubchem Id
- 442153
- Smiles Canonical
- CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1O
- Molecular Formula
- C25H28O5
- Molecular Weight
- 408.4940
- Inchikey
- LQHKFMYWTKORCE-QFIPXVFZSA-N
- Inchi
- InChI=1S/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3/t22-/m0/s1
- Isomeric Smiles
- CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.5273
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5670
- Polar Surface Area
- 86.9900
- Molecular Volume
- 350.2000
- Alogp
- 6.0870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Abyssinone V
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Abyssinone V
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Abyssinone v
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Abyssinone v
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
阿比西尼亚刺桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
A BI XI NI YA CI TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Abyssinia Coralbean*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl)-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
77263-11-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
77263-11-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Abyssinone-V
Role
alias
Source
itcmdb_public
Preferred
No
Name
Abyssinone-V
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2368
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2368
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL255890
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL255890
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC618154
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC618154
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
阿比西尼亚刺桐A BI XI NI YA CI TONGAbyssinia Coralbean*(2S)-5,7-dihydroxy-2-(4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl)-2,3-dihydro-4H-chromen-4-one(2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-one(2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one77263-11-7Abyssinone-VCHEBI:2368CHEMBL255890NSC618154
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014290
Npass
NPC258630
Tcmid
53
Pub Chem
442153
Tcmbank
TCMBANKIN048882
Etcm Ingredient
Abyssinone V
Itcmdb Generated
ITX-INGREDIENT-2AAADE038B96
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.42667
Jx
1.99851
Jy
2.0593
Bic
0.63959
Cic
1.48021
Phi
6.68234
Sic
0.69834
Log D
5.963
Sc 0
30
Sc 1
32
Sc 2
46
Alog P
6.087
Chi 0
21.9993
Chi 1
14.1508
Chi 2
13.6532
In Ch I
InChI=1S/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3/t22-/m0/s1
Mol Wt
408.4940000000001
Pmi X
515.751
Energy
37.7
Sc 3 C
12
Sc 3 P
58
Smiles
c12c(O[C@]([H])(c3c([H])c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[H])c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c3[H])C([H])([H])C1=O)c([H])c(O[H])c([H])c2O[H]
Zagreb
156
Chi 3 C
2.71347
Chi 3 P
10.2122
Chi V 0
17.8209
Chi V 1
10.0256
Chi V 2
8.23078
Kappa 1
24.6387
Kappa 2
10.7448
Kappa 3
6.2925
Mol Log P
5.527300000000006
Sc 3 Ch
0
Alog P Mr
118.915
Chi 3 Ch
0
Dipole X
-5.20754
Dipole Y
-6.45205
Dipole Z
-0.1972
Iac Mean
1.33536
In Ch Ikey
LQHKFMYWTKORCE-QFIPXVFZSA-N
Is Chiral
0
Tcm Name
阿比西尼亚刺桐
Chi V 3 C
1.34961
Chi V 3 P
5.10733
Es Sum D O
12.678
Es Sum T N
0
E Adj Equ
446.411
E Adj Mag
600.168
Hba Count
2
Hbd Count
3
Iac Total
77.4509
Jurs Rasa
0.73344
Jurs Rncg
0.15209
Jurs Rncs
7.95246
Jurs Rpcg
0.23654
Jurs Rpcs
1.59966
Jurs Rpsa
0.26655
Jurs Sasa
664.861
Jurs Tasa
487.641
Jurs Tpsa
177.22
Num Atoms
30
Num Bonds
32
Num Rings
3
Shadow Xy
121.926
Shadow Xz
46.4168
Shadow Yz
47.1217
Shadow Nu
3.86687
Tcm Name2
A BI XI NI YA CI TONG
V Adj Equ
333.051
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/25.mol2
Reference
658, 3879
Chi V 3 Ch
0
Dipole Mag
8.29373
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
30.597
Es Sum Ss O
5.997
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.1228
Kappa 2 Am
9.06171
Kappa 3 Am
5.14193
Num Hdonors
3
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.21
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.385
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.086
Es Sum Dss C
2.049
Es Sum S Ch3
8.014
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-520.428
Jurs Dpsa 3
82.8797
Jurs Fnsa 1
0.89138
Jurs Fnsa 2
-2.11416
Jurs Fnsa 3
-0.11592
Jurs Fpsa 1
0.10861
Jurs Fpsa 2
0.07834
Jurs Fpsa 3
0.00874
Jurs Pnsa 1
592.645
Jurs Pnsa 2
-1405.62
Jurs Pnsa 3
-77.0664
Jurs Ppsa 1
72.2163
Jurs Ppsa 3
5.81333
Jurs Wnsa 1
394.027
Jurs Wnsa 2
-934.541
Jurs Wnsa 3
-51.2385
Jurs Wpsa 1
48.0138
Jurs Wpsa 3
3.86506
Num Pi Bonds
0
Tcm Name En
Abyssinia Coralbean*
Admet Psa 2 D
88.677
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
3
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.213
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.568
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
6.087
Admet Ext Ppb
1.05933
Drug Likeness
0.567
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
5
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
17
Organic Count
30
Rad Of Gyration
3.54532
Shadow Xyfrac
0.52243
Shadow Xzfrac
0.76907
Shadow Yzfrac
0.76474
Strain Energy
36.02
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
408.194
Molecular Sasa
646.952
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1193
Shadow Ylength
15.4359
Shadow Zlength
3.99183
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C
Molecular Savol
566.454
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
2.88235
Admet Solubility
-5.964
Canonical Smiles
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2CC(=O)C3=C(C=C(C=C3O2)O)O)C
Herb Alias Names
Abyssinone-V77263-11-7CHEBI:2368(2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-oneCHEMBL255890(2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-oneNSC618154NSC 618154(2S)-5,7-dihydroxy-2-(4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl)-2,3-dihydro-4H-chromen-4-one
Minimized Energy
1.68
Molecular Weight
408.190
Molecular Volume
350.2
Molecular Weight
408.487
Num Macro Chains
0
Molecular Formula
C25H28O5
Molecular Formula
C25H28O5
Molecular Formula
C25H28O5
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-5.591
Admet Ext Hepatotoxic
-0.390925
Admet Unknown Alog P98
0
Molecular Surface Area
433.12
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.241
Admet Ext Ppb Applicability#Md
12.185
Fda Maximum Daily Dose (Fdamdd)
0.922
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.9038
Admet Ext Ppb Applicability#Mdpvalue
0.061445
Molecular Fractional Polar Surface Area
0.2
Admet Ext Hepatotoxic Applicability#Md
12.7323
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
6e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.567