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Herb: 2Ingredient: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3397
- Core Entity Id
- 6962
- Source Entity Count
- 1
- Preferred Name
- 3,4-dihydroxyrottlerin
- Name En
- Pubchem Id
- 5316826
- 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)O
- Molecular Formula
- C30H28O10
- Molecular Weight
- 548.5440
- Inchikey
- LXWIYZXWHIMUOX-SOFGYWHQSA-N
- Inchi
- InChI=1S/C30H28O10/c1-13-24(35)17(27(38)22(14(2)31)25(13)36)12-18-26(37)16-9-10-30(3,4)40-29(16)23(28(18)39)20(33)8-6-15-5-7-19(32)21(34)11-15/h5-11,32,34-39H,12H2,1-4H3/b8-6+
- 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)O
- Cas Id
- Ob Score
- Mol Logp
- 4.8079
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1280
- Polar Surface Area
- 184.9800
- Molecular Volume
- 424.6300
- Alogp
- 4.9960
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4-Dihydroxyrottlerin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4-Dihydroxyrottlerin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,4-dihydroxyrottlerin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,4-dihydroxyrottlerin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-dihydroxyrottlerin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-1-(6-((3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl)-5,7-dihydroxy-2,2-dimethylchromen-8-yl)-3-(3,4-dihydroxyphenyl)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-(3,4-dihydroxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
24650-82-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
24650-82-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydroxyrottlerin
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSUQV
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:192400
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:192400
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12120269
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120269
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12120269
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-(3,4-dihydroxyphenyl)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-(3,4-dihydroxyphenyl)prop-2-en-1-one24650-82-6AC1NSUQVCHEBI:192400LMPK12120269吕宋楸毛LV SONG QIU MAOKamalatree
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007425
Npass
NPC157100
Tcmid
6110
Sym Map
SMIT15130
Pub Chem
5316826
Tcmbank
TCMBANKIN023666TCMBANKIN053512
Etcm Ingredient
3,4-Dihydroxyrottlerin
Itcmdb Generated
ITX-INGREDIENT-5C4D039F7BF1ITX-INGREDIENT-8D77107EFCFF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.41396
Jx
1.86168
Jy
1.93663
Bic
0.58786
Cic
1.90796
Phi
7.73826
Sic
0.64149
Log D
4.111
Sc 0
40
Sc 1
43
Sc 2
66
Type
Other ingredients
Alog P
4.996
Chi 0
29.6789
Chi 1
18.6404
Chi 2
18.5398
In Ch I
InChI=1S/C30H28O10/c1-13-24(35)17(27(38)22(14(2)31)25(13)36)12-18-26(37)16-9-10-30(3,4)40-29(16)23(28(18)39)20(33)8-6-15-5-7-19(32)21(34)11-15/h5-11,32,34-39H,12H2,1-4H3/b8-6+
Mol Wt
548.5440000000003
Pmi X
855.441
Energy
75.63
Sc 3 C
21
Sc 3 P
89
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)O
Zagreb
218
Chi 3 C
4.37292
Chi 3 P
15.5521
Chi V 0
22.1038
Chi V 1
12.1483
Chi V 2
10.0355
Kappa 1
32.9043
Kappa 2
12.9284
Kappa 3
6.7451
Mol Log P
4.807920000000009
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
148.384
Chi 3 Ch
0
Dipole X
3.65238
Dipole Y
3.63842
Dipole Z
0.1524
Iac Mean
1.45464
In Ch Ikey
LXWIYZXWHIMUOX-SOFGYWHQSA-N
Is Chiral
0
Suppress
0
Tcm Name
吕宋楸毛
Chi V 3 C
1.94429
Chi V 3 P
6.68614
Es Sum D O
25.55
Es Sum T N
0
E Adj Equ
686.144
E Adj Mag
929.86
Hba Count
3
Hbd Count
7
Iac Total
98.9155
Jurs Rasa
0.63314
Jurs Rncg
0.09415
Jurs Rncs
1.83607
Jurs Rpcg
0.13244
Jurs Rpcs
0.9277
Jurs Rpsa
0.36685
Jurs Sasa
766.378
Jurs Tasa
485.226
Jurs Tpsa
281.152
Num Atoms
40
Num Bonds
43
Num Rings
4
Shadow Xy
146.042
Shadow Xz
70.5028
Shadow Yz
55.3213
Shadow Nu
3.26806
Tcm Name2
LV SONG QIU MAO
V Adj Equ
483.389
V Adj Mag
552.659
Mol2 Path
/TCM_database/2003_3d_all/2449.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.15764
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
73.49
Es Sum Ss O
5.947
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
29.1502
Kappa 2 Am
10.6185
Kappa 3 Am
5.33554
Num Hdonors
7
Num Chains
15
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
3.912
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-4.888
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.582
Es Sum Dss C
-1.425
Es Sum S Ch3
5.849
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-549.487
Jurs Dpsa 3
117.412
Jurs Fnsa 1
0.85849
Jurs Fnsa 2
-3.28378
Jurs Fnsa 3
-0.14199
Jurs Fpsa 1
0.1415
Jurs Fpsa 2
0.20371
Jurs Fpsa 3
0.01121
Jurs Pnsa 1
657.932
Jurs Pnsa 2
-2516.61
Jurs Pnsa 3
-108.816
Jurs Ppsa 1
108.445
Jurs Ppsa 3
8.59606
Jurs Wnsa 1
504.225
Jurs Wnsa 2
-1928.67
Jurs Wnsa 3
-83.3944
Jurs Wpsa 1
83.11
Jurs Wpsa 3
6.58782
Num Pi Bonds
0
Tcm Name En
Kamalatree
Admet Psa 2 D
189.24
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
7
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.531
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.907
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
7
Admet Alog P98
4.996
Admet Ext Ppb
-0.934418
Drug Likeness
0.128
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
15
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
10
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
23
Organic Count
40
Rad Of Gyration
4.65975
Shadow Xyfrac
0.53381
Shadow Xzfrac
0.64827
Shadow Yzfrac
0.66084
Strain Energy
59.48
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
548.168
Molecular Sasa
757.776
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.8525
Shadow Ylength
14.5117
Shadow Zlength
5.76869
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)O
Molecular Savol
673.924
Num Atom Classes
39
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.94559
Admet Solubility
-6.402
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)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-(3,4-dihydroxyphenyl)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-(3,4-dihydroxyphenyl)prop-2-en-1-oneCHEBI:192400LMPK1212026924650-82-6
Minimized Energy
16.15
Molecular Weight
548.170
Molecular Volume
424.63
Molecular Weight
548.5 g/mol
Molecule Formula
C31H30O9
Num Macro Chains
0
Molecular Formula
C30H28O10
Molecular Formula
C30H28O10
Molecular Formula
C30H28O10
Num Rotatable Bonds
6
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
40
Num Explicit Bonds
43
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
324.871
Num Bridge Head Atoms
0
Num Chain Assemblies
12
Num Meso Stereo Atoms
0
Molecular Solubility
-4.413
Admet Ext Hepatotoxic
-1.39447
Admet Unknown Alog P98
0
Molecular Surface Area
544.23
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
184.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.428
Admet Ext Ppb Applicability#Md
14.9939
Fda Maximum Daily Dose (Fdamdd)
0.859
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.4452
Admet Ext Ppb Applicability#Mdpvalue
0.000001
Molecular Fractional Polar Surface Area
0.339
Admet Ext Hepatotoxic Applicability#Md
12.4513
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000009
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000023
Quantitative Estimate Of Drug Likeness（Qed）
0.128