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Herb: 2Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10380
- Core Entity Id
- 14699
- Source Entity Count
- 1
- Preferred Name
- Alpha-lapachone
- Name En
- Pubchem Id
- 72732
- Smiles Canonical
- CC1(C)CCC2=C(O1)C(=O)c1ccccc1C2=O
- Molecular Formula
- C15H14O3
- Molecular Weight
- 242.2740
- Inchikey
- PJWHOPKRRBUSDH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3
- Isomeric Smiles
- CC1(CCC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.9087
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7020
- Polar Surface Area
- 43.3700
- Molecular Volume
- 190.3600
- Alogp
- 2.5190
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-lapachone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-lapachone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-Lapachone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-Lapachone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
梓木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ovate Catalpa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.alpha.-Lapachone
Role
alias
Source
HERB_v2
Preferred
No
Name
.alpha.-Lapachone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2-Dimethyl-3,4-dihydro-2H-benzo[g]chromene-5,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2-Dimethyl-3,4-dihydro-2H-benzo[g]chromene-5,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Naphtho[2,3-b]pyran-5,10-dione, 3,4-dihydro-2,2-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Naphtho[2,3-b]pyran-5,10-dione, 3,4-dihydro-2,2-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
4707-33-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
4707-33-9
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC26327
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC26327
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC629747
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC629747
Role
alias
Source
HERB_v2
Preferred
No
Name
VPE3AOX9QV
Role
alias
Source
itcmdb_public
Preferred
No
Name
VPE3AOX9QV
Role
alias
Source
HERB_v2
Preferred
No
Name
α-lapachone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
梓木ZI MUOvate Catalpa.alpha.-Lapachone2,2-Dimethyl-3,4-dihydro-2H-benzo[g]chromene-5,10-dione2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione2H-Naphtho[2,3-b]pyran-5,10-dione, 3,4-dihydro-2,2-dimethyl-4707-33-9NSC26327NSC629747VPE3AOX9QVα-lapachone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015577
Npass
NPC192577
Tcmid
1249731418
Pub Chem
72732
Tcmbank
TCMBANKIN037430
Etcm Ingredient
alpha-Lapachone
Itcmdb Generated
ITX-INGREDIENT-26376FBD520E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.28103
Jx
2.10383
Jy
2.17683
Bic
0.69802
Cic
0.88888
Phi
2.28665
Sic
0.78683
Log D
2.519
Sc 0
18
Sc 1
20
Sc 2
31
Alog P
2.519
Chi 0
12.9138
Chi 1
8.4948
Chi 2
8.56512
In Ch I
InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3
Mol Wt
242.274
Pmi X
79.4971
Energy
19.05
Sc 3 C
10
Sc 3 P
42
Smiles
c12c(c([H])c([H])c([H])c1[H])C(=O)C3=C(C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])O3)C2=O
Zagreb
102
Chi 3 C
2.13633
Chi 3 P
7.06892
Chi V 0
10.4484
Chi V 1
6.10095
Chi V 2
5.37326
Kappa 1
13.005
Kappa 2
4.52861
Kappa 3
2.17687
Mol Log P
2.908700000000001
Sc 3 Ch
0
Alog P Mr
68.914
Chi 3 Ch
0
Dipole X
-0.81359
Dipole Y
-0.31933
Dipole Z
0.00136
Iac Mean
1.35433
In Ch Ikey
PJWHOPKRRBUSDH-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
梓木
Admet Bbb
-0.064
Chi V 3 C
1.23217
Chi V 3 P
3.52613
Es Sum D O
24.666
Es Sum T N
0
E Adj Equ
248.885
E Adj Mag
369.16
Hba Count
3
Hbd Count
0
Iac Total
43.3388
Jurs Rasa
0.77586
Jurs Rncg
0.26996
Jurs Rncs
1.90911
Jurs Rpcg
0.30378
Jurs Rpcs
2.27453
Jurs Rpsa
0.22413
Jurs Sasa
404.375
Jurs Tasa
313.743
Jurs Tpsa
90.6327
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
64.4403
Shadow Xz
41.5527
Shadow Yz
29.2795
Shadow Nu
2.1572
Tcm Name2
ZI MU
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/4822.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.874
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
5.726
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.3561
Kappa 2 Am
3.62447
Kappa 3 Am
1.66354
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
6.94
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.961
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.58
Es Sum S Ch3
3.879
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-332.4
Jurs Dpsa 3
40.556
Jurs Fnsa 1
0.911
Jurs Fnsa 2
-1.1327
Jurs Fnsa 3
-0.08933
Jurs Fpsa 1
0.08899
Jurs Fpsa 2
0.06345
Jurs Fpsa 3
0.01096
Jurs Pnsa 1
368.388
Jurs Pnsa 2
-458.032
Jurs Pnsa 3
-36.1204
Jurs Ppsa 1
35.9874
Jurs Ppsa 3
4.43561
Jurs Wnsa 1
148.967
Jurs Wnsa 2
-185.217
Jurs Wnsa 3
-14.6062
Jurs Wpsa 1
14.5524
Jurs Wpsa 3
1.79365
Num Pi Bonds
0
Tcm Name En
Ovate Catalpa
Admet Psa 2 D
43.531
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.369
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.374
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.519
Admet Ext Ppb
1.34726
Drug Likeness
0.702
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
4
Es Count S Ch3
2
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
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
16
Organic Count
18
Rad Of Gyration
2.70289
Shadow Xyfrac
0.64285
Shadow Xzfrac
0.61826
Shadow Yzfrac
0.6301
Strain Energy
18.62
Es Count Ss Ch2
2
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
242.094
Molecular Sasa
406.602
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0408
Shadow Ylength
8.32504
Shadow Zlength
5.58169
Admet Bbb Level
2
Isomeric Smiles
CC1(CCC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C
Molecular Savol
357.901
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.05559
Admet Solubility
-4.138
Canonical Smiles
CC1(CCC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C
Herb Alias Names
4707-33-92,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione.alpha.-Lapachone2H-Naphtho[2,3-b]pyran-5,10-dione, 3,4-dihydro-2,2-dimethyl-VPE3AOX9QVNSC263272,2-Dimethyl-3,4-dihydro-2H-benzo[g]chromene-5,10-dioneNSC629747NSC-26327
Minimized Energy
0.43
Molecular Weight
242.090
Molecular Volume
190.36
Molecular Weight
242.27
Num Macro Chains
0
Molecular Formula
C15H14O3
Molecular Formula
C15H14O3
Molecular Formula
C15H14O3
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.119
Admet Ext Hepatotoxic
-5.55795
Admet Unknown Alog P98
0
Molecular Surface Area
245.54
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
3
Molecular Polar Surface Area
43.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.187
Admet Ext Ppb Applicability#Md
10.1327
Fda Maximum Daily Dose (Fdamdd)
0.389
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.54458
Admet Ext Ppb Applicability#Mdpvalue
0.870031
Molecular Fractional Polar Surface Area
0.176
Admet Ext Hepatotoxic Applicability#Md
12.1706
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.215712
Admet Ext Hepatotoxic Applicability#Mdpvalue
7.9e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.696