Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 5Target: 13Links: 30
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26691
- Core Entity Id
- 32858
- Source Entity Count
- 1
- Preferred Name
- Morusin
- Name En
- Pubchem Id
- 5281671
- Smiles Canonical
- CC(C)=CCc1c(-c2ccc(O)cc2O)oc2cc3c(c(O)c2c1=O)C=CC(C)(C)O3
- Molecular Formula
- C25H24O6
- Molecular Weight
- 420.4610
- Inchikey
- XFFOMNJIDRDDLQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3
- Isomeric Smiles
- CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=C(C=C(C=C4)O)O)C
- Cas Id
- 62596-29-6
- Ob Score
- 10.0750
- Mol Logp
- 5.2697
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4990
- Polar Surface Area
- 96.2200
- Molecular Volume
- 330.6500
- Alogp
- 5.0140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Morusin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Morusin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Morusin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Morusin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Morusin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Morusin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mulberrochromene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mulberrochromene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mulberrochromene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mulberrochromene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mulberrochromene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
桑叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
桑枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SANG YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SANG ZHI; SANG BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Morus alba
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
White Mulberry Branch
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
White Mulberry;White Mulberry Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-butenyl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-butenyl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-butenyl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 9CI
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-butenyl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-f]chromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-f]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)-4-pyrano[6,5-h]chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[6,5-h]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-butenyl)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-butenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
62596-29-6
Role
alias
Source
HERB_v2
Preferred
No
Name
62596-29-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
62596-29-6
Role
alias
Source
TCMBank
Preferred
No
Name
62596-29-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQYV1
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQYV1
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACon1_001205
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACon1_001205
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS030379
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032962066
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032962066
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50242014
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50242014
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K40169295-001-01-2
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K40169295-001-01-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
C10106
Role
alias
Source
TCMBank
Preferred
No
Name
C10106
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:7005
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7005
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:7005
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7005
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL464006
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL464006
Role
alias
Source
SymMap_v2
Preferred
No
Name
CS-6885
Role
alias
Source
SymMap_v2
Preferred
No
Name
CS-6885
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70211641
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID70211641
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0686661
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0686661
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2271K05
Role
alias
Source
SymMap_v2
Preferred
No
Name
HMS2271K05
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0622
Role
alias
Source
SymMap_v2
Preferred
No
Name
HY-N0622
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12110912
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMPK12110912
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001039
Role
alias
Source
SymMap_v2
Preferred
No
Name
MEGxp0_001039
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000697591
Role
alias
Source
SymMap_v2
Preferred
No
Name
MLS000697591
Role
alias
Source
TCMBank
Preferred
No
Name
MORUSIN [WHO-DD]
Role
alias
Source
HERB_v2
Preferred
No
Name
MORUSIN [WHO-DD]
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-001-741-197
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-741-197
Role
alias
Source
SymMap_v2
Preferred
No
Name
Morusin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Morusin
Role
alias
Source
HERB_v2
Preferred
No
Name
Morusin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Morusin
Role
alias
Source
TCMBank
Preferred
No
Name
Morusin, 3
Role
alias
Source
SymMap_v2
Preferred
No
Name
Morusin, 3
Role
alias
Source
TCMBank
Preferred
No
Name
Mulberrochromene
Role
alias
Source
SymMap_v2
Preferred
No
Name
Mulberrochromene
Role
alias
Source
TCMBank
Preferred
No
Name
Mulberrochromene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mulberrochromene
Role
alias
Source
HERB_v2
Preferred
No
Name
N2266
Role
alias
Source
TCMBank
Preferred
No
Name
N2266
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 649220
Role
alias
Source
TCMBank
Preferred
No
Name
NSC649220
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC649220
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC649220
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2562778
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL2562778
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000470930
Role
alias
Source
SymMap_v2
Preferred
No
Name
SMR000470930
Role
alias
Source
TCMBank
Preferred
No
Name
T4VGD5NP9B
Role
alias
Source
HERB_v2
Preferred
No
Name
T4VGD5NP9B
Role
alias
Source
itcmdb_public
Preferred
No
Name
TCMDC-124149
Role
alias
Source
TCMBank
Preferred
No
Name
TCMDC-124149
Role
alias
Source
itcmdb_public
Preferred
No
Name
TCMDC-124149
Role
alias
Source
SymMap_v2
Preferred
No
Name
TCMDC-124149
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-T4VGD5NP9B
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-T4VGD5NP9B
Role
alias
Source
itcmdb_public
Preferred
No
Name
W1523
Role
alias
Source
SymMap_v2
Preferred
No
Name
W1523
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC5195808
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC5195808
Role
alias
Source
TCMBank
Preferred
No
Name
cid_5281671
Role
alias
Source
SymMap_v2
Preferred
No
Name
cid_5281671
Role
alias
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.祛风湿清热药(5-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and heat clearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Mulberrochromene桑叶桑枝SANG YESANG ZHI; SANG BAIMorus albaWhite Mulberry BranchWhite Mulberry;White Mulberry Leaf2-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-butenyl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one2-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-butenyl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 9CI2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-f]chromen-4-one2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)-4-pyrano[6,5-h]chromenone2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[6,5-h]chromen-4-one4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-butenyl)-62596-29-6AC1NQYV1ACon1_001205AIDS030379AKOS032962066BDBM50242014BRD-K40169295-001-01-2C10106CHEBI:7005CHEMBL464006CS-6885DTXSID70211641FT-0686661HMS2271K05HY-N0622LMPK12110912MEGxp0_001039MLS000697591MORUSIN [WHO-DD]MolPort-001-741-197Morusin, 3N2266NSC 649220NSC649220SCHEMBL2562778SMR000470930T4VGD5NP9BTCMDC-124149UNII-T4VGD5NP9BW1523ZINC5195808cid_528167115.祛风湿药(23-26)wind-dampness dispelling medicinal2.祛风湿清热药(5-8)wind-dampness dispelling and heat clearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
62596-29-6
Herb
HBIN035791HBIN035897
Npass
NPC62840NPC78803
Tcmid
1498725464
Tcmsp
MOL000727MOL000739MOL001696
Sym Map
SMIT00422SMIT03265SMIT18867
Tcm Id
140771407814079172811916519166198372111224865248662486725182542
Pub Chem
5281671
Tcmbank
TCMBANKIN036914TCMBANKIN056682TCMBANKIN056693
Etcm Ingredient
MorusinMulberrochromene
Itcmdb Generated
ITX-INGREDIENT-539A392C41A4ITX-INGREDIENT-A39C9CFB4D79ITX-INGREDIENT-CC56424A3963ITX-INGREDIENT-E0D6C47A5F2E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.933173.93318
Jx
1.859421.89069
Jy
1.933311.96545
Bic
0.72043
Cic
1.02101
Phi
5.28913
Sic
0.7939
Log D
3.7034.45.006
Sc 0
31
Sc 1
34
Sc 2
52
Type
Other ingredients
Alog P
5.014
Chi 0
22.4993
Chi 1
14.5702
Chi 2
14.716314.7382
In Ch I
InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3
Mol Wt
420.4610000000001
Pmi X
356.577416.011427.41
Cas Id
62596-29-6
Energy
53.7854.7859.05
Sc 3 C
16
Sc 3 P
69
Smiles
C([H])([H])([H])C1(C([H])([H])[H])Oc(c([H])c(OC(c2c(O[H])c([H])c(O[H])c([H])c2[H])=C(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C3=O)c3c4O[H])c4C([H])=C1[H]O1C(C([H])([H])[H])(C([H])([H])[H])C([H])=C([H])c(c(OC(c2c(O[H])c([H])c(O[H])c([H])c2[H])=C(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C3=O)c3c(O[H])c4[H])c14c12c(C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])O1)c(OC(c3c([H])c([H])c(O[H])c([H])c3O[H])=C(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C4=O)c4c(O[H])c2[H]
Zagreb
172
37 Flag
37
Chi 3 C
3.51343.52607
Chi 3 P
11.452511.5395
Chi V 0
17.8149
Chi V 1
9.96798
Chi V 2
8.474888.47638
C Count
25
Kappa 1
24.1349
Kappa 2
9.33062
Kappa 3
4.94013
Mol Log P
5.269700000000006
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
120.004
Chi 3 Ch
0
Dipole X
-4.34844.874516.32523
Dipole Y
-4.435181.843592.4367
Dipole Z
-0.394010.031210.47889
Iac Mean
1.3878
In Ch Ikey
XFFOMNJIDRDDLQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
10.07510.075346712.422.4200592.420059256
Suppress
01
Tcm Name
桑叶桑枝
Chi V 3 C
1.72731.72805
Chi V 3 P
5.205215.21798
Es Sum D O
13.502
Es Sum T N
0
E Adj Equ
504.426
E Adj Mag
696.846
Hba Count
3
Hbd Count
3
Iac Total
76.3295
Jurs Rasa
0.755370.763770.76773
Jurs Rncg
0.14368
Jurs Rncs
7.420467.482057.6052
Jurs Rpcg
0.193840.19385
Jurs Rpcs
1.310981.451361.545
Jurs Rpsa
0.232260.236220.24462
Jurs Sasa
615.827616.297621.389
Jurs Tasa
465.179473.15474.599
Jurs Tpsa
143.147146.79150.647
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
113.561113.861115.213
Shadow Xz
53.713655.782757.548
Shadow Yz
44.519645.597146.6894
Shadow Nu
2.61042.631222.71325
Tcm Name2
SANG YESANG ZHI; SANG BAI
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/Morusin.mol2/TCM_database/2003_3d_all/6002.mol2/TCM_database/2003_3d_all/6031.mol2
Reference
66900
Chi V 3 Ch
0
Dipole Mag
4.723166.607646.7898
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
30.79530.971
Es Sum Ss O
12.03412.139
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.3654
Kappa 2 Am
7.67423
Kappa 3 Am
3.91775
Num Hdonors
3
Num Chains
9
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
5.5225.666
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.7790.893
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.4285.528
Es Sum Dss C
1.0941.095
Es Sum S Ch3
7.591
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-422.11-472.843-480.338
Jurs Dpsa 3
69.776371.413972.4519
Jurs Fnsa 1
0.842450.88390.8865
Jurs Fnsa 2
-2.11562-2.21972-2.22624
Jurs Fnsa 3
-0.10347-0.10485-0.10744
Jurs Fpsa 1
0.113490.116090.15754
Jurs Fpsa 2
0.115230.117860.15994
Jurs Fpsa 3
0.009750.010070.01021
Jurs Pnsa 1
519.204544.335550.864
Jurs Pnsa 2
-1303.85-1366.96-1383.36
Jurs Pnsa 3
-63.7659-65.1513-66.1642
Jurs Ppsa 1
70.525671.491797.0935
Jurs Ppsa 3
6.010326.262596.28765
Jurs Wnsa 1
319.984335.216342.301
Jurs Wnsa 2
-803.559-841.813-859.604
Jurs Wnsa 3
-39.2988-40.4843-40.7457
Jurs Wpsa 1
43.823944.026659.8385
Jurs Wpsa 3
3.704143.87213.8915
Num Pi Bonds
0
Tcm Name En
Morus albaWhite Mulberry BranchWhite Mulberry;White Mulberry Leaf
Level1 Name
15.祛风湿药(23-26)
Level2 Name
2.祛风湿清热药(5-8)
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
0.256
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.575
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
5.014
Admet Ext Ppb
2.868652.95359
Drug Likeness
0.499
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
24
Num Ring Bonds
22
Organic Count
31
Rad Of Gyration
3.903543.957084.23599
Shadow Xyfrac
0.558390.565720.57751
Shadow Xzfrac
0.595290.618330.62164
Shadow Yzfrac
0.587170.605550.60833
Strain Energy
36.3838.442.5
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
420.157
Molecular Sasa
623.6
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.30515.408315.8909
Shadow Ylength
12.797812.947513.1504
Shadow Zlength
5.855925.856775.86306
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=C(C=C(C=C4)O)O)C
Molecular Savol
550.281
Molecule Weight
420.49
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.849999
Admet Solubility
-5.803-5.828
Canonical Smiles
CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=C(C=C(C=C4)O)O)C
Herb Alias Names
62596-29-6MulberrochromeneTCMDC-124149T4VGD5NP9B2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-oneCHEBI:7005UNII-T4VGD5NP9BNSC649220MORUSIN [WHO-DD]
Minimized Energy
15.3816.5518.4
Molecular Weight
420.160
Molecular Volume
330.65333.39344.02
Molecular Weight
420.454
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
Link Ingredient Id
3265.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-5.002-5.021
Admet Ext Hepatotoxic
-1.60384-2.11863
Admet Unknown Alog P98
0
Molecular Surface Area
424.4
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
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
0.259
Admet Ext Ppb Applicability#Md
13.275
Fda Maximum Daily Dose (Fdamdd)
0.8590.861
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.3566
Admet Ext Ppb Applicability#Mdpvalue
0.002098
Molecular Fractional Polar Surface Area
0.226
Admet Ext Hepatotoxic Applicability#Md
12.1577
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.011169
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0000848.4e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.499