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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15878
- Core Entity Id
- 20817
- Source Entity Count
- 1
- Preferred Name
- Cyclomulberrochromene
- Name En
- Pubchem Id
- 5481969
- Smiles Canonical
- CC(C)=C[C@H]1Oc2cc(O)ccc2-c2oc3cc4c(c(O)c3c(=O)c21)C=CC(C)(C)O4
- Molecular Formula
- C25H22O6
- Molecular Weight
- 418.4450
- Inchikey
- GDQXJMLXEYSICD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H22O6/c1-12(2)9-19-21-22(28)20-16(27)11-18-15(7-8-25(3,4)31-18)23(20)30-24(21)14-6-5-13(26)10-17(14)29-19/h5-11,19,26-27H,1-4H3
- Isomeric Smiles
- CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O)C
- Cas Id
- 62596-34-3
- Ob Score
- 10.2050
- Mol Logp
- 5.4551
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5110
- Polar Surface Area
- 85.2200
- Molecular Volume
- 324.8200
- Alogp
- 4.6310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclomulberrochromene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyclomulberrochromene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclomulberrochromene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclomulberrochromene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cyclomulberrochromene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
桑白皮; 桑枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SANG BAI PI; SANG ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Mulberry Root-bast; White Mulberry Branch
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
11,19-dihydroxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
11,19-dihydroxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-3H,7H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-3H,7H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-3H,7H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one, 9CI
Role
alias
Source
HERB_v2
Preferred
No
Name
6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-3H,7H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one, 9CI
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,11-dihydroxy-3,3-dimethyl-8-(2-methylprop-1-en-1-yl)-3H,7H,8H-chromeno[4,3-b]pyrano[2,3-h]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,11-dihydroxy-3,3-dimethyl-8-(2-methylprop-1-en-1-yl)-3H,7H,8H-chromeno[4,3-b]pyrano[2,3-h]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
62596-34-3
Role
alias
Source
HERB_v2
Preferred
No
Name
62596-34-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132868
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132868
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1770313
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1770313
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclomorusin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclomorusin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclomorusin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclomorusin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-propenyl)-3H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
9175AF
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948896
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50343137
Role
alias
Source
TCMBank
Preferred
No
Name
BG01128016
Role
alias
Source
TCMBank
Preferred
No
Name
C17867
Role
alias
Source
TCMBank
Preferred
No
Name
C25H22O6
Role
alias
Source
TCMBank
Preferred
No
Name
Cycolmorusin, 2
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12110913
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-052-727
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
桑白皮; 桑枝SANG BAI PI; SANG ZHIWhite Mulberry Root-bast; White Mulberry Branch11,19-dihydroxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-3H,7H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-3H,7H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one, 9CI6,11-dihydroxy-3,3-dimethyl-8-(2-methylprop-1-en-1-yl)-3H,7H,8H-chromeno[4,3-b]pyrano[2,3-h]chromen-7-one62596-34-3CHEBI:132868CHEMBL1770313CyclomorusinCyclomorusin A6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-propenyl)-3H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one9175AFAKOS032948896BDBM50343137BG01128016C17867C25H22O6Cycolmorusin, 2LMPK12110913MolPort-039-052-727
Cross References
Trusted external identifiers retained for this final record.
Cas
62596-34-3
Herb
HBIN022310HBIN022308
Npass
NPC189087
Tcmid
260624516
Tcmsp
MOL000743MOL012689
Sym Map
SMIT01180SMIT14864
Tcm Id
478812752127531803418035
Pub Chem
5481969
Tcmbank
TCMBANKIN055575TCMBANKIN058748
Etcm Ingredient
cyclomulberrochromene
Itcmdb Generated
ITX-INGREDIENT-361843B9FDD7ITX-INGREDIENT-B8C3478671AD
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.04243
Jx
1.66941
Jy
1.74239
Bic
0.73607
Cic
0.91176
Phi
4.41
Sic
0.81596
Log D
3.979
Sc 0
31
Sc 1
35
Sc 2
55
Type
Other ingredients
Alog P
4.631
Chi 0
22.0766
Chi 1
14.6427
Chi 2
15.0667
In Ch I
InChI=1S/C25H22O6/c1-12(2)9-19-21-22(28)20-16(27)11-18-15(7-8-25(3,4)31-18)23(20)30-24(21)14-6-5-13(26)10-17(14)29-19/h5-11,19,26-27H,1-4H3
Mol Wt
418.4450000000002
Pmi X
302.374
Cas Id
62596-34-3
Energy
51.09
Sc 3 C
17
Sc 3 P
76
Smiles
C1(C([H])([H])[H])(C([H])([H])[H])Oc(c([H])c(OC(c(c([H])c([H])c(O[H])c2[H])c2O[C@]3([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])=C3C4=O)c4c5O[H])c5C([H])=C1[H]
Zagreb
180
Chi 3 C
3.58606
Chi 3 P
12.0679
Chi V 0
17.6462
Chi V 1
10.0444
Chi V 2
8.68588
Kappa 1
22.7755
Kappa 2
8.34049
Kappa 3
4.07202
Mol Log P
5.455100000000005
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
117.873
Chi 3 Ch
0
Dipole X
3.67365
Dipole Y
1.73775
Dipole Z
0.4905
Iac Mean
1.3937
In Ch Ikey
GDQXJMLXEYSICD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
10.20510.20516427
Suppress
0
Tcm Name
桑白皮; 桑枝
Chi V 3 C
1.7735
Chi V 3 P
5.45166
Es Sum D O
13.632
Es Sum T N
0
E Adj Equ
533.841
E Adj Mag
745.95
Hba Count
4
Hbd Count
2
Iac Total
73.8661
Jurs Rasa
0.78437
Jurs Rncg
0.14736
Jurs Rncs
7.61035
Jurs Rpcg
0.17057
Jurs Rpcs
1.07113
Jurs Rpsa
0.21562
Jurs Sasa
607.222
Jurs Tasa
476.29
Jurs Tpsa
130.933
Num Atoms
31
Num Bonds
35
Num Rings
5
Shadow Xy
109.524
Shadow Xz
59.8958
Shadow Yz
43.3076
Shadow Nu
2.75759
Tcm Name2
SANG BAI PI; SANG ZHI
V Adj Equ
361.756
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/1844.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.09342
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
20.871
Es Sum Ss O
18.221
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.0562
Kappa 2 Am
6.81636
Kappa 3 Am
3.20363
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
5
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.299
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.049
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.405
Es Sum Dss C
1.248
Es Sum S Ch3
7.615
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-399.51
Jurs Dpsa 3
66.0219
Jurs Fnsa 1
0.82896
Jurs Fnsa 2
-2.0298
Jurs Fnsa 3
-0.09694
Jurs Fpsa 1
0.17103
Jurs Fpsa 2
0.20002
Jurs Fpsa 3
0.01179
Jurs Pnsa 1
503.366
Jurs Pnsa 2
-1232.54
Jurs Pnsa 3
-58.8585
Jurs Ppsa 1
103.856
Jurs Ppsa 3
7.1634
Jurs Wnsa 1
305.655
Jurs Wnsa 2
-748.425
Jurs Wnsa 3
-35.7402
Jurs Wpsa 1
63.0638
Jurs Wpsa 3
4.34978
Num Pi Bonds
0
Tcm Name En
White Mulberry Root-bast; White Mulberry Branch
Admet Psa 2 D
85.722
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
2
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.713
Es Sum Sss Nh
0
Es Sum Ssss C
-0.548
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
4.631
Admet Ext Ppb
2.4521
Drug Likeness
0.511
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
3
Es Count Dss C
4
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
22
Num Ring Bonds
26
Organic Count
31
Rad Of Gyration
4.22916
Shadow Xyfrac
0.57564
Shadow Xzfrac
0.63497
Shadow Yzfrac
0.62768
Strain Energy
37.5
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
418.142
Molecular Sasa
601.571
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.1281
Shadow Ylength
11.797
Shadow Zlength
5.84861
Admet Bbb Level
4
Isomeric Smiles
CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O)C
Molecular Savol
532.237
Molecule Weight
418.47
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.36461
Admet Solubility
-6.147
Canonical Smiles
CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O)C
Herb Alias Names
Cyclomorusin62596-34-3Cyclomorusin A11,19-dihydroxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-oneCHEMBL1770313CHEBI:1328686,11-dihydroxy-3,3-dimethyl-8-(2-methylprop-1-en-1-yl)-3H,7H,8H-chromeno[4,3-b]pyrano[2,3-h]chromen-7-one6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-3H,7H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one6,11-Dihydroxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-3H,7H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one, 9CI
Minimized Energy
13.59
Molecular Weight
418.140
Molecular Volume
324.82
Molecular Weight
418.439
Molecule Formula
C25H22O6
Num Macro Chains
0
Molecular Formula
C25H22O6
Molecular Formula
C25H22O6
Molecular Formula
C25H22O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
132.586
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.991
Admet Ext Hepatotoxic
0.00195
Admet Unknown Alog P98
0
Molecular Surface Area
405.03
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
85.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.22
Admet Ext Ppb Applicability#Md
13.2006
Fda Maximum Daily Dose (Fdamdd)
0.811
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4151
Admet Ext Ppb Applicability#Mdpvalue
0.002761
Molecular Fractional Polar Surface Area
0.21
Admet Ext Hepatotoxic Applicability#Md
12.1994
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009944
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00007
Quantitative Estimate Of Drug Likeness（Qed）
0.511