Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 4Target: 12Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34782
- Core Entity Id
- 41851
- Source Entity Count
- 1
- Preferred Name
- Tectorigenin
- Name En
- Pubchem Id
- 5281811
- Smiles Canonical
- COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O
- Molecular Formula
- C16H12O6
- Molecular Weight
- 300.2660
- Inchikey
- OBBCRPUNCUPUOS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
- Isomeric Smiles
- COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O
- Cas Id
- 548-77-6
- Ob Score
- 28.4099
- Mol Logp
- 2.5854
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6720
- Polar Surface Area
- 96.2200
- Molecular Volume
- 214.3700
- Alogp
- 2.1240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tectorigenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tectorigenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tectorigenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tectorigenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tectorigenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4',5',7-trihydroxy-6-methoxyisoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4',5,7-Trihydroxy-6-methoxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',5,7-Trihydroxy-6-methoxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4CN-1307
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,4'-Trihydroxy-6-methoxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,4'-Trihydroxy-6-methoxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,4'-Trihydroxy-6-methoxyisoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-18-05-00311 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
548-77-6
Role
alias
Source
TCMBank
Preferred
No
Name
548-77-6
Role
alias
Source
HERB_v2
Preferred
No
Name
548-77-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
548T776
Role
alias
Source
TCMBank
Preferred
No
Name
855130H9CO
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQZ4T
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-24294
Role
alias
Source
TCMBank
Preferred
No
Name
AK119808
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015897084
Role
alias
Source
TCMBank
Preferred
No
Name
AN-45829
Role
alias
Source
TCMBank
Preferred
No
Name
AX8245224
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50241222
Role
alias
Source
TCMBank
Preferred
No
Name
BG01592771
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0305601
Role
alias
Source
TCMBank
Preferred
No
Name
C10534
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9429
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL242740
Role
alias
Source
TCMBank
Preferred
No
Name
CS-0009804
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50203286
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006241
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0688353
Role
alias
Source
TCMBank
Preferred
No
Name
GTPL9738
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0792
Role
alias
Source
TCMBank
Preferred
No
Name
I07-0272
Role
alias
Source
TCMBank
Preferred
No
Name
ISOFLAVONE, 4',5,7-TRIHYDROXY-6-METHOXY-
Role
alias
Source
TCMBank
Preferred
No
Name
K 251T
Role
alias
Source
HERB_v2
Preferred
No
Name
K 251T
Role
alias
Source
TCMBank
Preferred
No
Name
K 251T
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBio1_001185
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001241
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003809
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006377
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001241
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12050385
Role
alias
Source
TCMBank
Preferred
No
Name
LS-84477
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-2089260732
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00597094
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-665-854
Role
alias
Source
TCMBank
Preferred
No
Name
N1647
Role
alias
Source
TCMBank
Preferred
No
Name
NP-005651
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100619
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL351641
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000145
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000761
Role
alias
Source
TCMBank
Preferred
No
Name
Tectorigenin
Role
alias
Source
TCMBank
Preferred
No
Name
Tectorigenin, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Tectorigenine
Role
alias
Source
TCMBank
Preferred
No
Name
Tectorigenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tectorigenine
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-855130H9CO
Role
alias
Source
TCMBank
Preferred
No
Name
Y0198
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC899915
Role
alias
Source
TCMBank
Preferred
No
Name
Tectorigenin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
tectorigenin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
刺芒柄花; 射干; 鸢尾; 德国鸢尾; 白花射干
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI MANG BING HUA; SHE GAN; YUAN WEI; DE GUO YUAN WEI; BAI HUA SHE GAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Restharrow; Belamcanda chinensis (L.) DC.; Roof Iris; German Iris; Vesper Iris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4',5',7-trihydroxy-6-methoxyisoflavone4',5,7-Trihydroxy-6-methoxyisoflavone4CN-13074H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-5,7,4'-Trihydroxy-6-methoxyisoflavone5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-chromenone5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromone5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one5-18-05-00311 (Beilstein Handbook Reference)548-77-6548T776855130H9COAC1NQZ4TAJ-24294AK119808AKOS015897084AN-45829AX8245224BDBM50241222BG01592771BRN 0305601C10534CHEBI:9429CHEMBL242740CS-0009804DTXSID50203286DivK1c_006241FT-0688353GTPL9738HY-N0792I07-0272ISOFLAVONE, 4',5,7-TRIHYDROXY-6-METHOXY-K 251TKBio1_001185KBio2_001241KBio2_003809KBio2_006377KBioSS_001241LMPK12050385LS-84477MCULE-2089260732MFCD00597094MolPort-003-665-854N1647NP-005651Q-100619SCHEMBL351641SpecPlus_000145Spectrum_000761Tectorigenin, analytical standardTectorigenineUNII-855130H9COY0198ZINC899915Tectorigenin A刺芒柄花; 射干; 鸢尾; 德国鸢尾; 白花射干CI MANG BING HUA; SHE GAN; YUAN WEI; DE GUO YUAN WEI; BAI HUA SHE GANRestharrow; Belamcanda chinensis (L.) DC.; Roof Iris; German Iris; Vesper Iris2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
548-77-6
Hit
C0759
Herb
HBIN045833HBIN045836
Npass
NPC269451
Tcmid
2088538553
Tcmsp
MOL003767
Sym Map
SMIT00190SMIT27028
Tcm Id
141541415514156141571415814159141601416114162159832111321282605
Pub Chem
5281811
Tcmbank
TCMBANKIN023322TCMBANKIN030736TCMBANKIN053747
Etcm Ingredient
Tectorigenin
Itcmdb Generated
ITX-INGREDIENT-DD31C672D20DITX-INGREDIENT-DC5909B60715ITX-INGREDIENT-11AA167C2762
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.87966
Jx
2.0313
Jy
2.13769
Bic
0.77593
Cic
0.57976
Phi
3.61229
Sic
0.86999
Log D
1.176
Sc 0
22
Sc 1
24
Sc 2
35
Type
Other ingredients
Alog P
2.124
Chi 0
15.853
Chi 1
10.5241
Chi 2
9.6019
In Ch I
InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
Mol Wt
300.266
Pmi X
98.0697
Cas Id
548-77-6
Energy
36.88
Sc 3 C
9
Sc 3 P
49
Smiles
COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O
Zagreb
118
37 Flag
37
Chi 3 C
1.62588
Chi 3 P
8.52291
Chi V 0
11.5305
Chi V 1
6.36453
Chi V 2
4.67605
C Count
16
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.16534
Mol Log P
2.585400000000001
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
77.285
Chi 3 Ch
0
Dipole X
3.07313
Dipole Y
-3.4116
Dipole Z
0.00015
Iac Mean
1.48365
In Ch Ikey
OBBCRPUNCUPUOS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
28.40991928.4099192928.41
Suppress
0
Tcm Name
刺芒柄花; 射干; 鸢尾; 德国鸢尾; 白花射干
Admet Bbb
-1.042
Chi V 3 C
0.57397
Chi V 3 P
3.35659
Es Sum D O
12.594
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
3
Hbd Count
3
Iac Total
50.4444
Jurs Rasa
0.59137
Jurs Rncg
0.1638
Jurs Rncs
8.56489
Jurs Rpcg
0.20617
Jurs Rpcs
1.49387
Jurs Rpsa
0.40862
Jurs Sasa
458.244
Jurs Tasa
270.992
Jurs Tpsa
187.251
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
82.7687
Shadow Xz
41.9733
Shadow Yz
22.1612
Shadow Nu
4.39168
Tcm Name2
CI MANG BING HUA; SHE GAN; YUAN WEI; DE GUO YUAN WEI; BAI HUA SHE GAN
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/8227.mol2; /TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/射干/structure/tectorigenin.mol2
Reference
6, 658, 2452, 4128, 4415, 5423, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
4.59163
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
29.165
Es Sum Ss O
10.217
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5816
Kappa 2 Am
5.45006
Kappa 3 Am
2.38341
Num Hdonors
3
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.2
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.436
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.238
Es Sum Dss C
-0.252
Es Sum S Ch3
1.269
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-121.073
Jurs Dpsa 3
76.3897
Jurs Fnsa 1
0.6321
Jurs Fnsa 2
-1.39278
Jurs Fnsa 3
-0.14454
Jurs Fpsa 1
0.36789
Jurs Fpsa 2
0.35788
Jurs Fpsa 3
0.02216
Jurs Pnsa 1
289.658
Jurs Pnsa 2
-638.232
Jurs Pnsa 3
-66.2323
Jurs Ppsa 1
168.585
Jurs Ppsa 3
10.1574
Jurs Wnsa 1
132.734
Jurs Wnsa 2
-292.466
Jurs Wnsa 3
-30.3505
Jurs Wpsa 1
77.2532
Jurs Wpsa 3
4.65458
Num Pi Bonds
0
Tcm Name En
Restharrow; Belamcanda chinensis (L.) DC.; Roof Iris; German Iris; Vesper Iris
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
97.607
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
3
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
6
Num H Donors
3
Admet Alog P98
2.124
Admet Ext Ppb
-5.66652
Drug Likeness
0.672
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
1
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
6
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.087
Shadow Xyfrac
0.67269
Shadow Xzfrac
0.82666
Shadow Yzfrac
0.791
Strain Energy
33.45
Es Count Ss Ch2
0
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
300.063
Molecular Sasa
469.597
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9327
Shadow Ylength
8.23964
Shadow Zlength
3.4002
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O
Molecular Savol
419.58
Molecule Weight
300.28
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.855825
Admet Solubility
-2.968
Canonical Smiles
COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O
Herb Alias Names
548-77-6Tectorigenine5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one4',5,7-Trihydroxy-6-methoxyisoflavoneK 251T5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-5,7,4'-Trihydroxy-6-methoxyisoflavone
Minimized Energy
3.43
Molecular Weight
300.060
Molecular Volume
214.37
Molecular Weight
300.26
Molecule Formula
C16H12O6
Num Macro Chains
0
Molecular Formula
C16H12O6
Molecular Formula
C16H12O6
Molecular Formula
C16H12O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.316
Admet Ext Hepatotoxic
1.32
Admet Unknown Alog P98
0
Molecular Surface Area
282.46
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.345
Admet Ext Ppb Applicability#Md
10.0896
Fda Maximum Daily Dose (Fdamdd)
0.042
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6198
Admet Ext Ppb Applicability#Mdpvalue
0.882073
Molecular Fractional Polar Surface Area
0.34
Admet Ext Hepatotoxic Applicability#Md
8.5296
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00657
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.691284
Quantitative Estimate Of Drug Likeness（Qed）
0.672