Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 6Herb: 12Ingredient: 1Meta-analysis: 1Reference: 3Target: 12Links: 35
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21882
- Core Entity Id
- 27507
- Source Entity Count
- 1
- Preferred Name
- Hypericin
- Name En
- Pubchem Id
- 3663
- Smiles Canonical
- CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)O)O)O
- Molecular Formula
- C30H16O8
- Molecular Weight
- 504.4500
- Inchikey
- YDOIFHVUBCIUHF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,33-38H,1-2H3
- Isomeric Smiles
- CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)O)O)O
- Cas Id
- 548-04-9
- Ob Score
- 14.6649
- Mol Logp
- 5.0810
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.1230
- Polar Surface Area
- 155.5100
- Molecular Volume
- 350.5400
- Alogp
- 5.0400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hypericin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hypericin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hypericin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hypericin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hypericin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(component of) Hypericum spp (st. John's wort)
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro [1,10,9,8-opqra]perylene-7,14-dione P-conformer
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,4,6,8,13-hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione
Role
alias
Source
TCMBank
Preferred
No
Name
4,5,7,4',5',7'-Hexahydroxy-2,2'-dimethyl-mesonapthtodianthron
Role
alias
Source
TCMBank
Preferred
No
Name
4,5,7,4',5',7'-Hexahydroxy-2,2'-dimethylnaphthodianthrone
Role
alias
Source
TCMBank
Preferred
No
Name
548-04-9
Role
alias
Source
TCMBank
Preferred
No
Name
548-04-9
Role
alias
Source
HERB_v2
Preferred
No
Name
548-04-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
56690_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS000117
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS052002
Role
alias
Source
TCMBank
Preferred
No
Name
BiomolKI2_000040
Role
alias
Source
TCMBank
Preferred
No
Name
BiomolKI_000032
Role
alias
Source
TCMBank
Preferred
No
Name
C07606
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclo werrol
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclo-Werol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclo-Werol
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclo-Werol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclosan
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclosan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclosan
Role
alias
Source
HERB_v2
Preferred
No
Name
DRG-0113
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-941-0
Role
alias
Source
TCMBank
Preferred
No
Name
HSCI1_000202
Role
alias
Source
TCMBank
Preferred
No
Name
Hypericin
Role
alias
Source
TCMBank
Preferred
No
Name
Hypericin & Visible light
Role
alias
Source
TCMBank
Preferred
No
Name
Hypericin from Hypericum perforatum
Role
alias
Source
TCMBank
Preferred
No
Name
Hypericum Extract
Role
alias
Source
TCMBank
Preferred
No
Name
Hypericum red
Role
alias
Source
HERB_v2
Preferred
No
Name
Hypericum red
Role
alias
Source
TCMBank
Preferred
No
Name
Hypericum red
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hyperizin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hyperizin
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK02000026
Role
alias
Source
TCMBank
Preferred
No
Name
Mycoporphyrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Mycoporphyrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00162454-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163378-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_003879
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_006799
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 407313
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 622946
Role
alias
Source
TCMBank
Preferred
No
Name
Phenanthro[1,10,9,8-opqra]perylene-7,14-dione,1,3,4,6,8,13-hexahydroxy-10,11-dimethyl-, stereoisomer
Role
alias
Source
TCMBank
Preferred
No
Name
VIMRxyn
Role
alias
Source
TCMBank
Preferred
No
Name
hipericin
Role
alias
Source
itcmdb_public
Preferred
No
Name
hipericin
Role
alias
Source
HERB_v2
Preferred
No
Name
hipericina
Role
alias
Source
HERB_v2
Preferred
No
Name
hipericina
Role
alias
Source
itcmdb_public
Preferred
No
Name
hypericine
Role
alias
Source
HERB_v2
Preferred
No
Name
hypericine
Role
alias
Source
itcmdb_public
Preferred
No
Name
phenanthro[1,10,9,8-opqra]perylene-7,14-dione, 1,3,4,6,8,13-hexahydroxy-10,11-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
扬子小连翘;贯叶连翘;元宝草;遍地金;小连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG ZI XIAO LIAN QIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Faber’s St.John’swort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(component of) Hypericum spp (st. John's wort)1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro [1,10,9,8-opqra]perylene-7,14-dione P-conformer1,3,4,6,8,13-hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione4,5,7,4',5',7'-Hexahydroxy-2,2'-dimethyl-mesonapthtodianthron4,5,7,4',5',7'-Hexahydroxy-2,2'-dimethylnaphthodianthrone548-04-956690_FLUKAAIDS000117AIDS052002BiomolKI2_000040BiomolKI_000032C07606Cyclo werrolCyclo-WerolCyclosanDRG-0113EINECS 208-941-0HSCI1_000202Hypericin & Visible lightHypericin from Hypericum perforatumHypericum ExtractHypericum redHyperizinInChI=1/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2HLMPK02000026MycoporphyrinNCGC00162454-01NCGC00163378-01NCI60_003879NCI60_006799NSC 407313NSC 622946Phenanthro[1,10,9,8-opqra]perylene-7,14-dione,1,3,4,6,8,13-hexahydroxy-10,11-dimethyl-, stereoisomerVIMRxynhipericinhipericinahypericinephenanthro[1,10,9,8-opqra]perylene-7,14-dione, 1,3,4,6,8,13-hexahydroxy-10,11-dimethyl-扬子小连翘;贯叶连翘;元宝草;遍地金;小连翘YANG ZI XIAO LIAN QIAOFaber’s St.John’swort
Cross References
Trusted external identifiers retained for this final record.
Cas
548-04-9
Herb
HBIN029828
Tcmid
10885
Tcmsp
MOL002067
Sym Map
SMIT04377
Tcm Id
106911069210697106981069910700107011070210703107041070510706107071070810709107101071110712107131071410715107161071713093130941309513096130971309813099131151311613117131181311913120131211675016751167591676016761167621676316764167651676618308183091831018311183301833118332183331833418335201712017220173201742017520176229242292522926229272292822929229302293122932229603624
Pub Chem
3663
Tcmbank
TCMBANKIN000044TCMBANKIN053262
Etcm Ingredient
Hypericin
Itcmdb Generated
ITX-INGREDIENT-99E9E8A40F84ITX-INGREDIENT-C0ACA74445ED
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.98476
Jx
1.9486
Jy
1.99525
Bic
0.50031
Cic
2.26315
Phi
3.66702
Sic
0.56875
Log D
5.039
Sc 0
38
Sc 1
45
Sc 2
76
Type
Blood ingredients,Other ingredients
Alog P
5.04
Chi 0
26.6848
Chi 1
18.0395
Chi 2
18.5622
In Ch I
InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,33-38H,1-2H3
Mol Wt
504.4500000000003
Pmi X
662.461
Cas Id
548-04-9
Energy
190.12
Sc 3 C
24
Sc 3 P
124
Smiles
CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)O)O)O
Zagreb
242
Chi 3 C
3.82607
Chi 3 P
17.3259
Chi V 0
19.8092
Chi V 1
11.8093
Chi V 2
10.1631
Kappa 1
25.6899
Kappa 2
8.30193
Kappa 3
2.95005
Mol Log P
5.081040000000005
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
137.591
Chi 3 Ch
0
Dipole X
2.29162
Dipole Y
1.25957
Dipole Z
-0.00302
Iac Mean
1.3992
In Ch Ikey
YDOIFHVUBCIUHF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
14.6649314.6649301914.665
Suppress
0
Tcm Name
扬子小连翘;贯叶连翘;元宝草;遍地金;小连翘
Chi V 3 C
1.65303
Chi V 3 P
8.23709
Es Sum D O
27.809
Es Sum T N
0
E Adj Equ
778.684
E Adj Mag
1101.68
Hba Count
2
Hbd Count
6
Iac Total
75.5572
Jurs Rasa
0.56936
Jurs Rncg
0.12154
Jurs Rncs
3.64649
Jurs Rpcg
0.16329
Jurs Rpcs
1.2226
Jurs Rpsa
0.43063
Jurs Sasa
583.705
Jurs Tasa
332.34
Jurs Tpsa
251.365
Num Atoms
38
Num Bonds
45
Num Rings
8
Shadow Xy
130.799
Shadow Xz
37.8415
Shadow Yz
39.1505
Shadow Nu
3.98574
Tcm Name2
YANG ZI XIAO LIAN QIAO
V Adj Equ
486.07
V Adj Mag
584.267
Mol2 Path
/TCM_database/2003_3d_all/4218.mol2
Reference
6, 661, 4416, 5119, 5507, 5508
Chi V 3 Ch
0
Dipole Mag
2.61497
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
65.948
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.772
Kappa 2 Am
6.40028
Kappa 3 Am
2.15652
Num Hdonors
6
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
8
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
4.861
Es Sum Aa Nh
0
Es Sum Aaa C
2.916
Es Sum Aas C
-1.723
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.323
Es Sum S Ch3
3.509
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-336.382
Jurs Dpsa 3
101.211
Jurs Fnsa 1
0.78814
Jurs Fnsa 2
-2.33533
Jurs Fnsa 3
-0.15935
Jurs Fpsa 1
0.21185
Jurs Fpsa 2
0.25829
Jurs Fpsa 3
0.01404
Jurs Pnsa 1
460.044
Jurs Pnsa 2
-1363.14
Jurs Pnsa 3
-93.0125
Jurs Ppsa 1
123.661
Jurs Ppsa 3
8.198
Jurs Wnsa 1
268.53
Jurs Wnsa 2
-795.671
Jurs Wnsa 3
-54.2919
Jurs Wpsa 1
72.1818
Jurs Wpsa 3
4.78521
Num Pi Bonds
0
Tcm Name En
Faber’s St.John’swort
Admet Psa 2 D
159.494
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
0
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
8
Num H Donors
6
Admet Alog P98
5.04
Admet Ext Ppb
-1.3132
Drug Likeness
0.123
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
10
Es Count Aas C
12
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
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
8
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
35
Organic Count
38
Rad Of Gyration
3.74032
Shadow Xyfrac
0.7078
Shadow Xzfrac
0.81617
Shadow Yzfrac
0.82447
Strain Energy
130.25
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
504.085
Molecular Sasa
624.007
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4326
Shadow Ylength
13.7573
Shadow Zlength
3.45163
Admet Bbb Level
4
Isomeric Smiles
CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)O)O)O
Molecular Savol
565.913
Molecule Weight
504.46
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
11.6045
Admet Solubility
-7.632
Canonical Smiles
CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)O)O)O
Herb Alias Names
548-04-9Hypericum redCyclosanhipericinhipericinahypericineMycoporphyrinHyperizinCyclo-Werol
Minimized Energy
59.87
Molecular Weight
504.080
Molecular Volume
350.54
Molecular Weight
504.44
Molecule Formula
C21H20O12|C30H16O8
Num Macro Chains
0
Molecular Formula
C30H16O8
Molecular Formula
C30H16O8
Molecular Formula
C30H16O8
Num Rotatable Bonds
0
Num Aromatic Bonds
31
Num Aromatic Rings
6
Num Explicit Atoms
38
Num Explicit Bonds
45
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
283.339
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-4.554
Admet Ext Hepatotoxic
4.2423
Admet Unknown Alog P98
0
Molecular Surface Area
425.94
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
8
Molecular Polar Surface Area
155.51
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.454
Admet Ext Ppb Applicability#Md
16.2129
Fda Maximum Daily Dose (Fdamdd)
0.945
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.1358
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.365
Admet Ext Hepatotoxic Applicability#Md
13.0004
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.095596
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000002
Quantitative Estimate Of Drug Likeness（Qed）
0.123