Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 11Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15877
- Core Entity Id
- 20816
- Source Entity Count
- 1
- Preferred Name
- Cyclomulberrin
- Name En
- Pubchem Id
- 11742872
- Smiles Canonical
- CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC3C=C(C)C)C
- Molecular Formula
- C25H24O6
- Molecular Weight
- 420.4610
- Inchikey
- SYFDWXWLRGHYAJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-18(28)21-23(29)22-20(9-13(3)4)30-19-10-14(26)6-8-16(19)25(22)31-24(15)21/h5-6,8-11,20,26-28H,7H2,1-4H3
- Isomeric Smiles
- CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC3C=C(C)C)C
- Cas Id
- 19275-51-5
- Ob Score
- 9.8366
- Mol Logp
- 5.4852
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4850
- Polar Surface Area
- 96.2200
- Molecular Volume
- 340.2500
- Alogp
- 5.4580
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclomulberrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclomulberrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclomulberrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyclomulberrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cyclomulberrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
19275-51-5
Role
alias
Source
HERB_v2
Preferred
No
Name
19275-51-5
Role
alias
Source
TCMBank
Preferred
No
Name
19275-51-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8,10-Trihydroxy-11-(3-methyl-2-butenyl)-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b][1]benzopyran-7-one, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
3,8,10-trihydroxy-11-(3-methylbut-2-en-1-yl)-6-(2-methylprop-1-en-1-yl)-6H,7H-chromeno(4,3-b)chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8,10-trihydroxy-11-(3-methylbut-2-en-1-yl)-6-(2-methylprop-1-en-1-yl)-6H,7H-chromeno[4,3-b]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8,10-trihydroxy-11-(3-methylbut-2-en-1-yl)-6-(2-methylprop-1-en-1-yl)-6H,7H-chromeno[4,3-b]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,8,10-trihydroxy-11-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno(4,3-b)chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8,10-trihydroxy-11-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50291296
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50291296
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132869
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132869
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132869
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL4168522
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4168522
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclomulberrin
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID301317405
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301317405
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12110932
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-338-701
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
19275-51-53,8,10-Trihydroxy-11-(3-methyl-2-butenyl)-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b][1]benzopyran-7-one, 9CI3,8,10-trihydroxy-11-(3-methylbut-2-en-1-yl)-6-(2-methylprop-1-en-1-yl)-6H,7H-chromeno(4,3-b)chromen-7-one3,8,10-trihydroxy-11-(3-methylbut-2-en-1-yl)-6-(2-methylprop-1-en-1-yl)-6H,7H-chromeno[4,3-b]chromen-7-one3,8,10-trihydroxy-11-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno(4,3-b)chromen-7-one3,8,10-trihydroxy-11-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-oneBDBM50291296CHEBI:132869CHEMBL4168522DTXSID301317405LMPK12110932MolPort-039-338-701
Cross References
Trusted external identifiers retained for this final record.
Cas
19275-51-5
Herb
HBIN022309
Npass
NPC282267
Tcmid
4517
Tcmsp
MOL000735
Sym Map
SMIT00420
Tcm Id
18036180374787
Pub Chem
11742872
Tcmbank
TCMBANKIN049366
Etcm Ingredient
Cyclomulberrin
Itcmdb Generated
ITX-INGREDIENT-34DA45AA23FF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.93318
Jx
1.90925
Jy
1.98654
Bic
0.72043
Cic
1.02101
Phi
5.5112
Sic
0.7939
Log D
4.805
Sc 0
31
Sc 1
34
Sc 2
51
Type
Other ingredients
Alog P
5.458
Chi 0
22.4469
Chi 1
14.6676
Chi 2
14.37
In Ch I
InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-18(28)21-23(29)22-20(9-13(3)4)30-19-10-14(26)6-8-16(19)25(22)31-24(15)21/h5-6,8-11,20,26-28H,7H2,1-4H3
Mol Wt
420.4610000000001
Pmi X
447.528
Cas Id
19275-51-5
Energy
44.29
Sc 3 C
14
Sc 3 P
70
Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC3C=C(C)C)C
Zagreb
170
37 Flag
37
Chi 3 C
2.86891
Chi 3 P
11.2835
Chi V 0
17.8149
Chi V 1
9.99956
Chi V 2
8.22001
C Count
25
Kappa 1
24.1349
Kappa 2
9.70011
Kappa 3
4.8
Mol Log P
5.485200000000006
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
119.418
Chi 3 Ch
0
Dipole X
-2.60964
Dipole Y
-2.25723
Dipole Z
-0.68609
Iac Mean
1.3878
In Ch Ikey
SYFDWXWLRGHYAJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
9.8365549.8365544439.837
Suppress
0
Chi V 3 C
1.35627
Chi V 3 P
5.20777
Es Sum D O
13.588
Es Sum T N
0
E Adj Equ
497.718
E Adj Mag
680.587
Hba Count
3
Hbd Count
3
Iac Total
76.3295
Jurs Rasa
0.7512
Jurs Rncg
0.14083
Jurs Rncs
7.3336
Jurs Rpcg
0.18988
Jurs Rpcs
1.28415
Jurs Rpsa
0.24879
Jurs Sasa
630.495
Jurs Tasa
473.633
Jurs Tpsa
156.862
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
119.244
Shadow Xz
52.8411
Shadow Yz
39.9394
Shadow Nu
3.29991
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/桑枝/strcuture/3D/Cyclomulberrin.mol2
Chi V 3 Ch
0
Dipole Mag
3.51795
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
30.901
Es Sum Ss O
12.243
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.3654
Kappa 2 Am
7.99644
Kappa 3 Am
3.8019
Num Hdonors
3
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.75
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.985
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.696
Es Sum Dss C
2.107
Es Sum S Ch3
7.635
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-473.986
Jurs Dpsa 3
76.8464
Jurs Fnsa 1
0.87588
Jurs Fnsa 2
-2.24409
Jurs Fnsa 3
-0.11052
Jurs Fpsa 1
0.12411
Jurs Fpsa 2
0.13037
Jurs Fpsa 3
0.01136
Jurs Pnsa 1
552.24
Jurs Pnsa 2
-1414.88
Jurs Pnsa 3
-69.6807
Jurs Ppsa 1
78.2545
Jurs Ppsa 3
7.16569
Jurs Wnsa 1
348.185
Jurs Wnsa 2
-892.078
Jurs Wnsa 3
-43.9333
Jurs Wpsa 1
49.3391
Jurs Wpsa 3
4.51793
Num Pi Bonds
0
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
0.336
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.747
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
5.458
Admet Ext Ppb
3.61493
Drug Likeness
0.485
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
5
Es Count S Ch3
4
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
24
Num Ring Bonds
21
Organic Count
31
Rad Of Gyration
3.7549
Shadow Xyfrac
0.61404
Shadow Xzfrac
0.67358
Shadow Yzfrac
0.67868
Strain Energy
37.1
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
420.157
Molecular Sasa
628.002
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.0895
Shadow Ylength
12.0695
Shadow Zlength
4.87573
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC3C=C(C)C)C
Molecular Savol
553.362
Molecule Weight
420.49
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
0.199018
Admet Solubility
-6.184
Canonical Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC3C=C(C)C)C
Herb Alias Names
19275-51-5CHEMBL4168522CHEBI:1328693,8,10-trihydroxy-11-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one3,8,10-trihydroxy-11-(3-methylbut-2-en-1-yl)-6-(2-methylprop-1-en-1-yl)-6H,7H-chromeno[4,3-b]chromen-7-one3,8,10-trihydroxy-11-(3-methylbut-2-en-1-yl)-6-(2-methylprop-1-en-1-yl)-6H,7H-chromeno(4,3-b)chromen-7-one3,8,10-trihydroxy-11-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno(4,3-b)chromen-7-oneDTXSID301317405BDBM50291296
Minimized Energy
7.19
Molecular Weight
420.160
Molecular Volume
340.25
Molecular Weight
420.45
Molecule Formula
C25H24O6
Num Macro Chains
0
Molecular Formula
C25H24O6
Molecular Formula
C25H24O6
Molecular Formula
C25H24O6
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.676
Admet Ext Hepatotoxic
2.74573
Admet Unknown Alog P98
0
Molecular Surface Area
420.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.258
Admet Ext Ppb Applicability#Md
12.6779
Fda Maximum Daily Dose (Fdamdd)
0.252
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.7447
Admet Ext Ppb Applicability#Mdpvalue
0.015876
Molecular Fractional Polar Surface Area
0.228
Admet Ext Hepatotoxic Applicability#Md
13.3518
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000554
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.485