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Herb: 2Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6117
- Core Entity Id
- 9982
- Source Entity Count
- 1
- Preferred Name
- 4-hydroxyrottlerin
- Name En
- Pubchem Id
- 5318333
- Smiles Canonical
- CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C=CC4=CC=C(C=C4)O)O)O
- Molecular Formula
- C30H28O9
- Molecular Weight
- 532.5450
- Inchikey
- VBFAFCWNQAXIRN-JXMROGBWSA-N
- Inchi
- InChI=1S/C30H28O9/c1-14-24(34)19(27(37)22(15(2)31)25(14)35)13-20-26(36)18-11-12-30(3,4)39-29(18)23(28(20)38)21(33)10-7-16-5-8-17(32)9-6-16/h5-12,32,34-38H,13H2,1-4H3/b10-7+
- Isomeric Smiles
- CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C/C4=CC=C(C=C4)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.1023
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1870
- Polar Surface Area
- 164.7500
- Molecular Volume
- 413.6500
- Alogp
- 5.2380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Hydroxyrottlerin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-hydroxyrottlerin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-hydroxyrottlerin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-hydroxyrottlerin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
24593-75-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
24593-75-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4579571
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4579571
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12120262
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120262
Role
alias
Source
itcmdb_public
Preferred
No
Name
吕宋楸毛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LV SONG QIU MAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kamalatree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one24593-75-7CHEMBL4579571LMPK12120262吕宋楸毛LV SONG QIU MAOKamalatree
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010572
Npass
NPC277682
Tcmid
10681
Pub Chem
5318333
Tcmbank
TCMBANKIN013806TCMBANKIN053513
Etcm Ingredient
4-Hydroxyrottlerin
Itcmdb Generated
ITX-INGREDIENT-8D4CB11FF254ITX-INGREDIENT-5E17005315B2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.34991
Jx
1.86507
Jy
1.93624
Bic
0.57943
Cic
1.93548
Phi
7.52511
Sic
0.6338
Log D
4.528
Sc 0
39
Sc 1
42
Sc 2
64
Alog P
5.238
Chi 0
28.8087
Chi 1
18.2298
Chi 2
18.0321
In Ch I
InChI=1S/C30H28O9/c1-14-24(34)19(27(37)22(15(2)31)25(14)35)13-20-26(36)18-11-12-30(3,4)39-29(18)23(28(20)38)21(33)10-7-16-5-8-17(32)9-6-16/h5-12,32,34-38H,13H2,1-4H3/b10-7+
Mol Wt
532.5450000000003
Pmi X
778.905
Energy
80.62
Sc 3 C
20
Sc 3 P
86
Smiles
CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C=CC4=CC=C(C=C4)O)O)O
Zagreb
212
Chi 3 C
4.19019
Chi 3 P
14.9807
Chi V 0
21.7339
Chi V 1
12.008
Chi V 2
9.87886
Kappa 1
31.9252
Kappa 2
12.7007
Kappa 3
6.65873
Mol Log P
5.102320000000009
Sc 3 Ch
0
Alog P Mr
146.69
Chi 3 Ch
0
Dipole X
-7.00545
Dipole Y
3.50108
Dipole Z
0.01375
Iac Mean
1.43411
In Ch Ikey
VBFAFCWNQAXIRN-JXMROGBWSA-N
Is Chiral
0
Tcm Name
吕宋楸毛
Chi V 3 C
1.88973
Chi V 3 P
6.57976
Es Sum D O
25.522
Es Sum T N
0
E Adj Equ
662.23
E Adj Mag
896
Hba Count
3
Hbd Count
6
Iac Total
96.086
Jurs Rasa
0.68002
Jurs Rncg
0.10204
Jurs Rncs
5.33567
Jurs Rpcg
0.14579
Jurs Rpcs
1.05639
Jurs Rpsa
0.31997
Jurs Sasa
749.413
Jurs Tasa
509.62
Jurs Tpsa
239.793
Num Atoms
39
Num Bonds
42
Num Rings
4
Shadow Xy
142.647
Shadow Xz
71.0517
Shadow Yz
53.6406
Shadow Nu
3.31018
Tcm Name2
LV SONG QIU MAO
V Adj Equ
468.77
V Adj Mag
536.955
Mol2 Path
/TCM_database/2003_3d_all/4171.mol2
Reference
6, 1521
Chi V 3 Ch
0
Dipole Mag
7.8316
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
63.698
Es Sum Ss O
5.967
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
28.2142
Kappa 2 Am
10.4018
Kappa 3 Am
5.248
Num Hdonors
6
Num Chains
14
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
6.076
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-3.458
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.873
Es Sum Dss C
-1.328
Es Sum S Ch3
5.929
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-550.396
Jurs Dpsa 3
103.531
Jurs Fnsa 1
0.86721
Jurs Fnsa 2
-3.06728
Jurs Fnsa 3
-0.12801
Jurs Fpsa 1
0.13278
Jurs Fpsa 2
0.17365
Jurs Fpsa 3
0.01014
Jurs Pnsa 1
649.905
Jurs Pnsa 2
-2298.66
Jurs Pnsa 3
-95.9316
Jurs Ppsa 1
99.5088
Jurs Ppsa 3
7.59927
Jurs Wnsa 1
487.047
Jurs Wnsa 2
-1722.65
Jurs Wnsa 3
-71.8925
Jurs Wpsa 1
74.5732
Jurs Wpsa 3
5.69499
Num Pi Bonds
0
Tcm Name En
Kamalatree
Admet Psa 2 D
168.424
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
6
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.497
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.871
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
6
Admet Alog P98
5.238
Admet Ext Ppb
-0.41132
Drug Likeness
0.187
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
14
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
2
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
9
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
23
Organic Count
39
Rad Of Gyration
4.54699
Shadow Xyfrac
0.5361
Shadow Xzfrac
0.65807
Shadow Yzfrac
0.66731
Strain Energy
69.12
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
532.173
Molecular Sasa
748.14
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.9049
Shadow Ylength
14.0747
Shadow Zlength
5.71114
Admet Bbb Level
4
Isomeric Smiles
CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C/C4=CC=C(C=C4)O)O)O
Molecular Savol
664.792
Num Atom Classes
36
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.24701
Admet Solubility
-6.065
Canonical Smiles
CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C=CC4=CC=C(C=C4)O)O)O
Herb Alias Names
(E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one(E)-1-(6-((3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl)-5,7-dihydroxy-2,2-dimethylchromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-oneCHEMBL4579571LMPK1212026224593-75-7
Minimized Energy
11.5
Molecular Weight
532.170
Molecular Volume
413.65
Molecular Weight
532.5 g/mol
Num Macro Chains
0
Molecular Formula
C30H28O9
Molecular Formula
C30H28O9
Molecular Formula
C30H28O9
Num Rotatable Bonds
6
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
39
Num Explicit Bonds
42
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
289.37
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-5.024
Admet Ext Hepatotoxic
-1.11631
Admet Unknown Alog P98
0
Molecular Surface Area
532.93
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
164.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.386
Admet Ext Ppb Applicability#Md
14.3664
Fda Maximum Daily Dose (Fdamdd)
0.759
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.9281
Admet Ext Ppb Applicability#Mdpvalue
0.000018
Molecular Fractional Polar Surface Area
0.309
Admet Ext Hepatotoxic Applicability#Md
12.158
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000032
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000084
Quantitative Estimate Of Drug Likeness（Qed）
0.187