Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 4Ingredient: 1Reference: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34777
- Core Entity Id
- 41845
- Source Entity Count
- 1
- Preferred Name
- Tecomin
- Name En
- Pubchem Id
- 3884
- Smiles Canonical
- CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C
- Molecular Formula
- C15H14O3
- Molecular Weight
- 242.2740
- Inchikey
- CWPGNVFCJOPXFB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3
- Isomeric Smiles
- CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C
- Cas Id
- 84-79-7
- Ob Score
- 65.4090
- Mol Logp
- 3.0774
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6400
- Polar Surface Area
- 54.3700
- Molecular Volume
- 192.4200
- Alogp
- 3.0360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tecomin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tecomin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tecomin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tecomin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tecomin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4-Naphthalenedione, 2-hydroxy-3-(3-methyl-2-butenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Naphthalenedione, 2-hydroxy-3-(3-methyl-2-butenyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Naphthoquinone, 2-hydroxy-3-(3-methyl-2-butenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
142905_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxy-3-(3-methyl-2-butenyl)-1,4-naphthalenedione
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxy-3-(3-methyl-2-butenyl)-1,4-naphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxy-3-(3-methylbut-2-enyl)-1,4-naphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-02487 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-3-(3-methylbut-2-enyl)-1,2-naphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione
Role
alias
Source
TCMBank
Preferred
No
Name
84-79-7
Role
alias
Source
HERB_v2
Preferred
No
Name
84-79-7
Role
alias
Source
TCMBank
Preferred
No
Name
84-79-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS-010570
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2051889
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002416
Role
alias
Source
TCMBank
Preferred
No
Name
Bethabarra Wood
Role
alias
Source
TCMBank
Preferred
No
Name
Bethabarra wood
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bethabarra wood
Role
alias
Source
HERB_v2
Preferred
No
Name
C.I. 75490
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. Natural Yellow 16
Role
alias
Source
itcmdb_public
Preferred
No
Name
C.I. Natural Yellow 16
Role
alias
Source
HERB_v2
Preferred
No
Name
C.I. Natural Yellow 16
Role
alias
Source
TCMBank
Preferred
No
Name
C10366
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 745
Role
alias
Source
TCMBank
Preferred
No
Name
Cancer Chemother Rep (part 2) 4: 11 (1974)
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000594
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-563-7
Role
alias
Source
TCMBank
Preferred
No
Name
Greenharten
Role
alias
Source
TCMBank
Preferred
No
Name
Greenhartin
Role
alias
Source
HERB_v2
Preferred
No
Name
Greenhartin
Role
alias
Source
TCMBank
Preferred
No
Name
Greenhartin
Role
alias
Source
itcmdb_public
Preferred
No
Name
IDI1_000594
Role
alias
Source
TCMBank
Preferred
No
Name
IPE-tobacco wood
Role
alias
Source
HERB_v2
Preferred
No
Name
IPE-tobacco wood
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
Ipe-tobacco Wood
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000594
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001636
Role
alias
Source
TCMBank
Preferred
No
Name
Lapachic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Lapachic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Lapachic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lapachol
Role
alias
Source
TCMBank
Preferred
No
Name
Lapachol Wood
Role
alias
Source
TCMBank
Preferred
No
Name
Lapachol wood
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lapachol wood
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00094931-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094931-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_000457
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_000587
Role
alias
Source
TCMBank
Preferred
No
Name
NCIMech_000076
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000594
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 11905
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 629756
Role
alias
Source
TCMBank
Preferred
No
Name
Natural Yellow- 16
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_717083
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066666.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001341
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1501204
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-11398
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001451
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000768
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001873
Role
alias
Source
TCMBank
Preferred
No
Name
Surinam Greenheart Wood
Role
alias
Source
TCMBank
Preferred
No
Name
Taigu Wood
Role
alias
Source
TCMBank
Preferred
No
Name
Taigu wood
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taigu wood
Role
alias
Source
HERB_v2
Preferred
No
Name
Taiguic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taiguic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Taiguic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Tecomin (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: L66 BV EVJ CQ D2UY1&1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00056450
Role
alias
Source
TCMBank
Preferred
No
Name
Zlut prirodni 16 [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
lapachol
Role
alias
Source
HERB_v2
Preferred
No
Name
lapachol
Role
alias
Source
itcmdb_public
Preferred
No
Name
吊灯树;黄槿;非州紫葳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DIAO DENG SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sausagetree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,4-Naphthalenedione, 2-hydroxy-3-(3-methyl-2-butenyl)-1,4-Naphthalenedione, 2-hydroxy-3-(3-methyl-2-butenyl)- (9CI)1,4-Naphthoquinone, 2-hydroxy-3-(3-methyl-2-butenyl)-142905_ALDRICH2-Hydroxy-3-(3-methyl-2-butenyl)-1,4-naphthalenedione2-Hydroxy-3-(3-methyl-2-butenyl)-1,4-naphthoquinone2-Hydroxy-3-(3-methylbut-2-enyl)-1,4-naphthoquinone4-08-00-02487 (Beilstein Handbook Reference)4-hydroxy-3-(3-methylbut-2-enyl)-1,2-naphthoquinone4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione84-79-7AIDS-010570BRN 2051889BSPBio_002416Bethabarra WoodC.I. 75490C.I. Natural Yellow 16C10366CCRIS 745Cancer Chemother Rep (part 2) 4: 11 (1974)DivK1c_000594EINECS 201-563-7GreenhartenGreenhartinIDI1_000594IPE-tobacco woodInChI=1/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2HKBio1_000594KBio3_001636Lapachic acidLapacholLapachol WoodNCGC00094931-01NCGC00094931-02NCI60_000457NCI60_000587NCIMech_000076NINDS_000594NSC 11905NSC 629756Natural Yellow- 16Oprea1_717083SDCCGMLS-0066666.P001SPBio_001341SPECTRUM1501204STOCK1N-11398Spectrum2_001451Spectrum3_000768Spectrum5_001873Surinam Greenheart WoodTaigu WoodTaiguic acidTecomin (VAN)WLN: L66 BV EVJ CQ D2UY1&1ZINC00056450Zlut prirodni 16 [Czech]吊灯树;黄槿;非州紫葳DIAO DENG SHUSausagetree
Cross References
Trusted external identifiers retained for this final record.
Cas
84-79-7
Herb
HBIN032647HBIN045827
Npass
NPC216413
Tcmid
12496
Tcmsp
MOL013067
Sym Map
SMIT13765SMIT25016
Tcm Id
13198131991320013201202612026220263231192312023121231222312323124231252312623127231282312923130231313069
Pub Chem
3884
Tcmbank
TCMBANKIN058801TCMBANKIN053327
Etcm Ingredient
TecominLapachol
Itcmdb Generated
ITX-INGREDIENT-106435FFBCA9ITX-INGREDIENT-1D605DF2AFC5ITX-INGREDIENT-34BEC83757E7ITX-INGREDIENT-CAF8085B6059
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.3502
Jx
2.44726
Jy
2.51418
Bic
0.71274
Cic
0.81971
Phi
3.25536
Sic
0.80342
Log D
2.364
Sc 0
18
Sc 1
19
Sc 2
27
Type
Other ingredients
Alog P
3.036
Chi 0
13.2841
Chi 1
8.51974
Chi 2
7.82456
In Ch I
InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3
Mol Wt
242.274
Pmi X
97.1491
Cas Id
84-79-7
Energy
14.83
Sc 3 C
7
Sc 3 P
36
Smiles
CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C
Zagreb
92
Chi 3 C
1.39384
Chi 3 P
6.48293
Chi V 0
10.3576
Chi V 1
5.75968
Chi V 2
4.51659
Kappa 1
14.41
Kappa 2
5.96982
Kappa 3
2.96296
Mol Log P
3.077400000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
71.422
Chi 3 Ch
0
Dipole X
2.94942
Dipole Y
-0.3709
Dipole Z
-0.00025
Iac Mean
1.35433
In Ch Ikey
CWPGNVFCJOPXFB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
65.40965.40937565.40937509
Suppress
0
Tcm Name
吊灯树;黄槿;非州紫葳
Admet Bbb
-0.092
Chi V 3 C
0.67936
Chi V 3 P
2.90576
Es Sum D O
24.122
Es Sum T N
0
E Adj Equ
219.777
E Adj Mag
310.764
Hba Count
2
Hbd Count
1
Iac Total
43.3388
Jurs Rasa
0.72912
Jurs Rncg
0.25345
Jurs Rncs
10.1023
Jurs Rpcg
0.33642
Jurs Rpcs
2.68145
Jurs Rpsa
0.27087
Jurs Sasa
421.025
Jurs Tasa
306.98
Jurs Tpsa
114.045
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
72.3994
Shadow Xz
36.1651
Shadow Yz
22.2746
Shadow Nu
3.75183
Tcm Name2
DIAO DENG SHU
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/4820.mol2
Reference
5, 658, 4467
Chi V 3 Ch
0
Dipole Mag
2.97264
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
9.847
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.4567
Kappa 2 Am
4.70399
Kappa 3 Am
2.20415
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
6.566
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.651
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.824
Es Sum Dss C
0.063
Es Sum S Ch3
3.806
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-342.287
Jurs Dpsa 3
51.5082
Jurs Fnsa 1
0.90649
Jurs Fnsa 2
-1.2763
Jurs Fnsa 3
-0.11135
Jurs Fpsa 1
0.0935
Jurs Fpsa 2
0.06012
Jurs Fpsa 3
0.01099
Jurs Pnsa 1
381.656
Jurs Pnsa 2
-537.353
Jurs Pnsa 3
-46.88
Jurs Ppsa 1
39.3688
Jurs Ppsa 3
4.62824
Jurs Wnsa 1
160.687
Jurs Wnsa 2
-226.239
Jurs Wnsa 3
-19.7376
Jurs Wpsa 1
16.5752
Jurs Wpsa 3
1.9486
Num Pi Bonds
0
Tcm Name En
Sausagetree
Admet Psa 2 D
55.417
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.284
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
3.036
Admet Ext Ppb
1.79739
Drug Likeness
0.64
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
1
Es Count Dss C
5
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
11
Organic Count
18
Rad Of Gyration
2.87992
Shadow Xyfrac
0.68526
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.791
Strain Energy
16.08
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
242.094
Molecular Sasa
426.573
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.7602
Shadow Ylength
8.27974
Shadow Zlength
3.40105
Admet Bbb Level
2
Isomeric Smiles
CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C
Molecular Savol
376.74
Molecule Weight
242.29
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.98539
Admet Solubility
-3.638
Canonical Smiles
CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C
Herb Alias Names
lapachol84-79-7GreenhartinBethabarra woodTaiguic acidLapachol woodTaigu woodC.I. Natural Yellow 16Lapachic acidIPE-tobacco wood
Minimized Energy
-1.25
Molecular Weight
242.090
Molecular Volume
192.42
Molecular Weight
242.27 g/mol
Num Macro Chains
0
Molecular Formula
C15H14O3
Molecular Formula
C15H14O3
Molecular Formula
C15H14O3
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
105.831
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.388
Admet Ext Hepatotoxic
-7.10275
Admet Unknown Alog P98
0
Molecular Surface Area
255.34
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
54.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.248
Admet Ext Ppb Applicability#Md
9.9303
Fda Maximum Daily Dose (Fdamdd)
0.818
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.6062
Admet Ext Ppb Applicability#Mdpvalue
0.919903
Molecular Fractional Polar Surface Area
0.212
Admet Ext Hepatotoxic Applicability#Md
11.4346
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.044725
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001422
Quantitative Estimate Of Drug Likeness（Qed）
0.429