Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Reference: 4Target: 3Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9786
- Core Entity Id
- 14045
- Source Entity Count
- 1
- Preferred Name
- Agathisflavone
- Name En
- Pubchem Id
- 5281599
- Smiles Canonical
- C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O)O
- Molecular Formula
- C30H18O10
- Molecular Weight
- 538.4640
- Inchikey
- BACLASYRJRZXMY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-12,31-34,37-38H
- Isomeric Smiles
- C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.1340
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.1770
- Polar Surface Area
- 173.9800
- Molecular Volume
- 370.7800
- Alogp
- 4.5090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agathisflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Agathisflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
agathisflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
agathisflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(6,8'-Bi-4H-1-benzopyran)-4,4'-dione, 5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6,8'-Bi-4H-1-benzopyran)-4,4'-dione, 5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
28441-98-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
28441-98-7
Role
alias
Source
HERB_v2
Preferred
No
Name
5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-(6,8'-bi-4H-1-benzopyran)-4,4'-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-(6,8'-bi-4H-1-benzopyran)-4,4'-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-6,8'-bichromene-4,4'-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-6,8'-bichromene-4,4'-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,8''-Biapigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
6,8''-Biapigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7''-methyl-agathisflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7''-methyl-agathisflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2512
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2512
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30182641
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30182641
Role
alias
Source
itcmdb_public
Preferred
No
Name
agathisflavone
Role
alias
Source
TCMBank
Preferred
No
Name
大叶南洋杉;贝壳杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE NAN YANG SHAN;BEI KE SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bunya Bunya;Amboina Pitch Tree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6,8'-Bi-4H-1-benzopyran)-4,4'-dione, 5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-28441-98-75,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-(6,8'-bi-4H-1-benzopyran)-4,4'-dione5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-6,8'-bichromene-4,4'-dione6,8''-Biapigenin7''-methyl-agathisflavone8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-oneCHEBI:2512DTXSID30182641大叶南洋杉;贝壳杉DA YE NAN YANG SHAN;BEI KE SHANBunya Bunya;Amboina Pitch Tree
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014830
Npass
NPC67322
Tcmid
710
Tcm Id
1182511826172371723820986
Pub Chem
5281599
Tcmbank
TCMBANKIN032769TCMBANKIN055011
Etcm Ingredient
agathisflavone
Itcmdb Generated
ITX-INGREDIENT-85FDCFA52646ITX-INGREDIENT-B234AFCE4E21
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.61531
Jx
1.45121
Jy
1.51548
Bic
0.60958
Cic
1.70661
Phi
6.11435
Sic
0.67932
Log D
2.807
Sc 0
40
Sc 1
45
Sc 2
68
Alog P
4.509
Chi 0
28.2918
Chi 1
19.1171
Chi 2
18.4532
In Ch I
InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-12,31-34,37-38H
Mol Wt
538.4640000000003
Pmi X
631.794
Energy
96.2
Sc 3 C
18
Sc 3 P
96
Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O)O
Zagreb
226
Chi 3 C
3.36217
Chi 3 P
15.8791
Chi V 0
20.2445
Chi V 1
11.7685
Chi V 2
9.02992
Kappa 1
30.0444
Kappa 2
12.1791
Kappa 3
5.7973
Mol Log P
5.134000000000006
Sc 3 Ch
0
Alog P Mr
143.335
Chi 3 Ch
0
Dipole X
-6.27501
Dipole Y
-3.92561
Dipole Z
-0.00015
Iac Mean
1.45307
In Ch Ikey
BACLASYRJRZXMY-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
大叶南洋杉;贝壳杉
Chi V 3 C
1.16094
Chi V 3 P
6.48655
Es Sum D O
26.159
Es Sum T N
0
E Adj Equ
719.354
E Adj Mag
963.895
Hba Count
4
Hbd Count
6
Iac Total
84.2783
Jurs Rasa
0.59884
Jurs Rncg
0.09806
Jurs Rncs
5.10628
Jurs Rpcg
0.122
Jurs Rpcs
0.9135
Jurs Rpsa
0.40115
Jurs Sasa
704.598
Jurs Tasa
421.946
Jurs Tpsa
282.652
Num Atoms
40
Num Bonds
45
Num Rings
6
Shadow Xy
145.015
Shadow Xz
55.6007
Shadow Yz
39.4633
Shadow Nu
5.71617
Tcm Name2
DA YE NAN YANG SHAN;BEI KE SHAN
V Adj Equ
499.801
V Adj Mag
584.267
Mol2 Path
/TCM_database/2003_3d_all/220.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
7.40175
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
62.649
Es Sum Ss O
11.674
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
25.647
Kappa 2 Am
9.53617
Kappa 3 Am
4.32063
Num Hdonors
6
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
6
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
13.438
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-3.873
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.224
Es Sum Dss C
-1.273
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-332.647
Jurs Dpsa 3
115.832
Jurs Fnsa 1
0.73605
Jurs Fnsa 2
-2.70917
Jurs Fnsa 3
-0.14796
Jurs Fpsa 1
0.26394
Jurs Fpsa 2
0.41819
Jurs Fpsa 3
0.01643
Jurs Pnsa 1
518.623
Jurs Pnsa 2
-1908.87
Jurs Pnsa 3
-104.249
Jurs Ppsa 1
185.975
Jurs Ppsa 3
11.5836
Jurs Wnsa 1
365.42
Jurs Wnsa 2
-1344.99
Jurs Wnsa 3
-73.4533
Jurs Wpsa 1
131.038
Jurs Wpsa 3
8.16176
Num Pi Bonds
0
Tcm Name En
Bunya Bunya;Amboina Pitch Tree
Admet Psa 2 D
177.354
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
6
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
10
Num H Donors
6
Admet Alog P98
4.509
Admet Ext Ppb
-2.02578
Drug Likeness
0.177
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
14
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
4
Es Count S Ch3
0
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
18
Num Ring Bonds
34
Organic Count
40
Rad Of Gyration
4.8802
Shadow Xyfrac
0.53018
Shadow Xzfrac
0.84126
Shadow Yzfrac
0.82472
Strain Energy
73.52
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
538.09
Molecular Sasa
717.79
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.4368
Shadow Ylength
14.0723
Shadow Zlength
3.40031
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O)O
Molecular Savol
647.303
Num Atom Classes
36
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
0.629517
Admet Solubility
-6.402
Canonical Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O)O
Herb Alias Names
28441-98-76,8''-Biapigenin7''-methyl-agathisflavoneCHEBI:25128-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-oneDTXSID30182641(6,8'-Bi-4H-1-benzopyran)-4,4'-dione, 5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-(6,8'-bi-4H-1-benzopyran)-4,4'-dione5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-6,8'-bichromene-4,4'-dione
Minimized Energy
22.68
Molecular Weight
538.090
Molecular Volume
370.78
Molecular Weight
538.5 g/mol
Num Macro Chains
0
Molecular Formula
C30H18O10
Molecular Formula
C30H18O10
Molecular Formula
C30H18O10
Num Rotatable Bonds
3
Num Aromatic Bonds
24
Num Aromatic Rings
4
Num Explicit Atoms
40
Num Explicit Bonds
45
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
3
Molecular Polar Sasa
295.4
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-4.302
Admet Ext Hepatotoxic
3.58154
Admet Unknown Alog P98
0
Molecular Surface Area
474.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
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
173.98
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.411
Admet Ext Ppb Applicability#Md
13.7514
Fda Maximum Daily Dose (Fdamdd)
0.439
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.46935
Admet Ext Ppb Applicability#Mdpvalue
0.000312
Molecular Fractional Polar Surface Area
0.366
Admet Ext Hepatotoxic Applicability#Md
10.2245
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.599176
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.054022
Quantitative Estimate Of Drug Likeness（Qed）
0.177