ITCMDBv1
IngredientID 32053

Rottlerin

C30H28O8

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 2Herb: 12Ingredient: 1Reference: 9Target: 12Links: 35
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32053
Core Entity Id
38817
Source Entity Count
1
Preferred Name
Rottlerin
Name En
Pubchem Id
5281847
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=CC=C4)O)O
Molecular Formula
C30H28O8
Molecular Weight
516.5460
Inchikey
DEZFNHCVIZBHBI-ZHACJKMWSA-N
Inchi
InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+
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=CC=C4)O)O
Cas Id
Ob Score
Mol Logp
5.3967
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
6
Drug Likeness
0.2160
Polar Surface Area
144.5200
Molecular Volume
407.1400
Alogp
5.4800

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Rottlerin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Rottlerin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rottlerin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rottlerin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rottlerin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rottlerin
Role
preferred
Source
HERB_v2
Preferred
Yes
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
Name
(Z)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
82-08-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
82-08-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1O7G6E
Role
alias
Source
SymMap_v2
Preferred
No
Name
B6803
Role
alias
Source
SymMap_v2
Preferred
No
Name
BRN 0070757
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0070757
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1330502
Role
alias
Source
SymMap_v2
Preferred
No
Name
E29LP3ZMUH
Role
alias
Source
itcmdb_public
Preferred
No
Name
E29LP3ZMUH
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 201-395-4
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 201-395-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kamalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kamalin
Role
alias
Source
HERB_v2
Preferred
No
Name
Lopac-R-5648
Role
alias
Source
SymMap_v2
Preferred
No
Name
Mallotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mallotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00015896-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00025228-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 56346
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 56346
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 94525
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 94525
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2524109
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tocris-1610
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-E29LP3ZMUH
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-E29LP3ZMUH
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC13704080
Role
alias
Source
SymMap_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

吕宋楸毛LV SONG QIU MAOKamalatree(Z)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one82-08-6AC1O7G6EB6803BRN 0070757CHEMBL1330502E29LP3ZMUHEINECS 201-395-4KamalinLopac-R-5648MallotoxinNCGC00015896-01NCGC00025228-01NSC 56346NSC 94525SCHEMBL2524109Tocris-1610UNII-E29LP3ZMUHZINC13704080

Cross References

Trusted external identifiers retained for this final record.

Cas
82-08-6
Hit
C0937
Herb
HBIN034326HBIN042467
Npass
NPC257236
Tcmid
18925
Sym Map
SMIT17499
Tcm Id
108423800246552816
Pub Chem
5281847
Tcmbank
TCMBANKIN053514TCMBANKIN059675
Etcm Ingredient
Rottlerin
Itcmdb Generated
ITX-INGREDIENT-02727D374614ITX-INGREDIENT-366F39452448

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.41769
Jx
1.88191
Jy
1.95022
Bic
0.59387
Cic
1.83023
Phi
7.31242
Sic
0.65124
Log D
5.459
Sc 0
38
Sc 1
41
Sc 2
62
Type
Other ingredients
Alog P
5.48
Chi 0
27.9384
Chi 1
17.8359
Chi 2
17.4102
In Ch I
InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+
Mol Wt
516.5460000000002
Pmi X
695.679
Energy
75.44
Sc 3 C
19
Sc 3 P
84
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=CC=C4)O)Oc1(O[H])c(C([H])([H])[H])c(O[H])c(C([H])([H])c2c(O[H])c3c(OC(C([H])([H])[H])(C([H])([H])[H])C([H])=C3[H])c(C(=O)\C([H])=C([H])\c4c([H])c([H])c([H])c([H])c4[H])c2O[H])c(O[H])c1C(=O)C([H])([H])[H]
Zagreb
206
Chi 3 C
3.90152
Chi 3 P
14.5701
Chi V 0
21.3641
Chi V 1
11.8737
Chi V 2
9.69801
Kappa 1
30.9471
Kappa 2
12.4745
Kappa 3
6.42857
Mol Log P
5.396720000000008
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
144.996
Chi 3 Ch
0
Dipole X
-5.245
Dipole Y
1.92966
Dipole Z
0.01773
Iac Mean
1.41086
In Ch Ikey
DEZFNHCVIZBHBI-ZHACJKMWSA-N
Is Chiral
0
Suppress
0
Tcm Name
吕宋楸毛
Chi V 3 C
1.81519
Chi V 3 P
6.48624
Es Sum D O
25.5
Es Sum T N
0
E Adj Equ
638.48
E Adj Mag
862.32
Hba Count
3
Hbd Count
5
Iac Total
93.1174
Jurs Rasa
0.74329
Jurs Rncg
0.109
Jurs Rncs
2.10229
Jurs Rpcg
0.1542
Jurs Rpcs
1.15455
Jurs Rpsa
0.2567
Jurs Sasa
732.093
Jurs Tasa
544.159
Jurs Tpsa
187.934
Num Atoms
38
Num Bonds
41
Num Rings
4
Shadow Xy
139.313
Shadow Xz
71.3365
Shadow Yz
53.2138
Shadow Nu
3.28804
Tcm Name2
LV SONG QIU MAO
V Adj Equ
454.217
V Adj Mag
521.319
Mol2 Path
/TCM_database/2003_3d_all/7384.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
5.58872
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
54.2
Es Sum Ss O
5.985
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
27.2795
Kappa 2 Am
10.1861
Kappa 3 Am
5.04335
Num Hdonors
5
Num Chains
13
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
9.061
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-3.028
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.09
Es Sum Dss C
-1.252
Es Sum S Ch3
5.999
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-547.084
Jurs Dpsa 3
89.1462
Jurs Fnsa 1
0.87364
Jurs Fnsa 2
-2.88648
Jurs Fnsa 3
-0.11181
Jurs Fpsa 1
0.12635
Jurs Fpsa 2
0.15624
Jurs Fpsa 3
0.00996
Jurs Pnsa 1
639.588
Jurs Pnsa 2
-2113.17
Jurs Pnsa 3
-81.8519
Jurs Ppsa 1
92.5045
Jurs Ppsa 3
7.2943
Jurs Wnsa 1
468.238
Jurs Wnsa 2
-1547.03
Jurs Wnsa 3
-59.9232
Jurs Wpsa 1
67.7219
Jurs Wpsa 3
5.3401
Num Pi Bonds
0
Tcm Name En
Kamalatree
Admet Psa 2 D
147.609
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
5
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.469
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.841
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
5
Admet Alog P98
5.48
Admet Ext Ppb
3.15316
Drug Likeness
0.216
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
13
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
8
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
23
Organic Count
38
Rad Of Gyration
4.41526
Shadow Xyfrac
0.53836
Shadow Xzfrac
0.65553
Shadow Yzfrac
0.67616
Strain Energy
57.63
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
516.178
Molecular Sasa
738.505
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.9159
Shadow Ylength
13.6799
Shadow Zlength
5.75292
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=CC=C4)O)O
Molecular Savol
655.659
Num Atom Classes
35
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.31844
Admet Solubility
-5.898
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=CC=C4)O)O
Herb Alias Names
Mallotoxin82-08-6KamalinUNII-E29LP3ZMUHE29LP3ZMUHEINECS 201-395-4NSC 56346NSC 94525BRN 0070757
Minimized Energy
17.81
Molecular Weight
516.180
Molecular Volume
407.14
Molecular Weight
516.5 g/mol516.539
Num Macro Chains
0
Molecular Formula
C30H28O8
Molecular Formula
C30H28O8
Molecular Formula
C30H28O8
Num Rotatable Bonds
6
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
38
Num Explicit Bonds
41
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
253.868
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-5.547
Admet Ext Hepatotoxic
-2.59552
Admet Unknown Alog P98
0
Molecular Surface Area
521.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
144.52
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.343
Admet Ext Ppb Applicability#Md
14.4067
Fda Maximum Daily Dose (Fdamdd)
0.735
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.5018
Admet Ext Ppb Applicability#Mdpvalue
0.000015
Molecular Fractional Polar Surface Area
0.277
Admet Ext Hepatotoxic Applicability#Md
13.0674
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000001
Quantitative Estimate Of Drug Likeness（Qed）
0.216