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Herb: 7Ingredient: 1Target: 4Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21186
- Core Entity Id
- 26734
- Source Entity Count
- 1
- Preferred Name
- Stypandrol
- Name En
- Pubchem Id
- 188516
- Smiles Canonical
- CC1=CC2=C(C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C(=C4O)C(=O)C)C)O)O)C(=C1C(=O)C)O
- Molecular Formula
- C26H22O6
- Molecular Weight
- 430.4560
- Inchikey
- GCLHKQZTLUKUTE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H22O6/c1-11-9-15-5-7-17(23(29)21(15)25(31)19(11)13(3)27)18-8-6-16-10-12(2)20(14(4)28)26(32)22(16)24(18)30/h5-10,29-32H,1-4H3
- Isomeric Smiles
- CC1=CC2=C(C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C(=C4O)C(=O)C)C)O)O)C(=C1C(=O)C)O
- Cas Id
- Ob Score
- 22.8987
- Mol Logp
- 5.5044
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3190
- Polar Surface Area
- 115.0600
- Molecular Volume
- 333.3900
- Alogp
- 4.6490
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hemerocallin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hemerocallin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hemerocallin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stypandrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Stypandrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stypandrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Stypandrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Stypandrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
百合科;小萱草根;麝香萱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
family Liliaceae spp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
family Liliaceae spp. (Liliaceae);SHE XIANG XUAN;XIAO XUAN CAO GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Small Yellow Daylily;Thunberg's Daylily
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-[7-(7-acetyl-1,8-dihydroxy-6-methylnaphthalen-2-yl)-1,8-dihydroxy-3-methylnaphthalen-2-yl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[7-(7-acetyl-1,8-dihydroxy-6-methylnaphthalen-2-yl)-1,8-dihydroxy-3-methylnaphthalen-2-yl]ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
99305-33-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
99305-33-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L4MYV
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L4MYV
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09971
Role
alias
Source
HERB_v2
Preferred
No
Name
C09971
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9294
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9294
Role
alias
Source
HERB_v2
Preferred
No
Name
Hemerocallin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hemerocallin
Role
alias
Source
HERB_v2
Preferred
No
Name
Hemerocallin (Stypandrol)
Role
alias
Source
HERB_v2
Preferred
No
Name
Hemerocallin (Stypandrol)
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4742401
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4742401
Role
alias
Source
HERB_v2
Preferred
No
Name
Stypandrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stypandrol
Role
alias
Source
HERB_v2
Preferred
No
Name
SureCN4742401
Role
alias
Source
itcmdb_public
Preferred
No
Name
SureCN4742401
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Hemerocallin百合科;小萱草根;麝香萱family Liliaceae sppfamily Liliaceae spp. (Liliaceae);SHE XIANG XUAN;XIAO XUAN CAO GENSmall Yellow Daylily;Thunberg's Daylily1-[7-(7-acetyl-1,8-dihydroxy-6-methylnaphthalen-2-yl)-1,8-dihydroxy-3-methylnaphthalen-2-yl]ethanone99305-33-6AC1L4MYVC09971CHEBI:9294Hemerocallin (Stypandrol)SCHEMBL4742401SureCN4742401
Cross References
Trusted external identifiers retained for this final record.
Cas
53052-82-7
Herb
HBIN028993HBIN045013
Npass
NPC233747NPC285117
Tcmid
319449338
Tcmsp
MOL013342
Sym Map
SMIT14002SMIT19479
Tcm Id
227513802
Pub Chem
188516
Tcmbank
TCMBANKIN005660TCMBANKIN052935TCMBANKIN059927
Etcm Ingredient
Stypandrol
Itcmdb Generated
ITX-INGREDIENT-0FB79D00D7B5ITX-INGREDIENT-379A9082732DITX-INGREDIENT-FE79B2FD315C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.5
Jx
2.11245
Jy
2.16583
Bic
0.62668
Cic
1.5
Phi
5.18827
Sic
0.69999
Log D
4.629
Sc 0
32
Sc 1
35
Sc 2
54
Alog P
4.649
Chi 0
23.4802
Chi 1
15.0395
Chi 2
14.7063
In Ch I
InChI=1S/C26H22O6/c1-11-9-15-5-7-17(23(29)21(15)25(31)19(11)13(3)27)18-8-6-16-10-12(2)20(14(4)28)26(32)22(16)24(18)30/h5-10,29-32H,1-4H3
Mol Wt
430.4560000000002
Pmi X
273.997
Energy
125.78
Sc 3 C
16
Sc 3 P
78
Smiles
CC1=CC2=C(C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C(=C4O)C(=O)C)C)O)O)C(=C1C(=O)C)Oc1(C([H])([H])[H])c(C(=O)C([H])([H])[H])c(c(O[H])c(c2c(O[H])c(c(C(=O)C([H])([H])[H])c(C([H])([H])[H])c([H])c3O[H])c3c([H])c2[H])c([H])c4[H])c4c(O[H])c1[H]
Zagreb
178
Chi 3 C
2.98315
Chi 3 P
12.4619
Chi V 0
18.0695
Chi V 1
10.0287
Chi V 2
8.05613
Kappa 1
25.1037
Kappa 2
9.5679
Kappa 3
4.28994
Mol Log P
5.504440000000007
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
121.759
Chi 3 Ch
0
Dipole X
0.06795
Dipole Y
0.0511
Dipole Z
-0.00041
Iac Mean
1.38768
In Ch Ikey
GCLHKQZTLUKUTE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
22.89865622.8986563822.899
Suppress
1
Tcm Name
百合科;小萱草根;麝香萱
Chi V 3 C
1.27237
Chi V 3 P
5.89718
Es Sum D O
24.64
Es Sum T N
0
E Adj Equ
527.129
E Adj Mag
729.528
Hba Count
2
Hbd Count
4
Iac Total
74.9352
Jurs Rasa
0.71699
Jurs Rncg
0.14756
Jurs Rncs
6.57744
Jurs Rpcg
0.19333
Jurs Rpcs
1.63431
Jurs Rpsa
0.283
Jurs Sasa
605.001
Jurs Tasa
433.781
Jurs Tpsa
171.22
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
123.088
Shadow Xz
50.9857
Shadow Yz
28.0263
Shadow Nu
5.21613
Tcm Name2
family Liliaceae sppfamily Liliaceae spp. (Liliaceae);SHE XIANG XUAN;XIAO XUAN CAO GEN
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/3764.mol2
Reference
6, 658, 660, 1521658
Chi V 3 Ch
0
Dipole Mag
0.08502
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
43.072
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.7985
Kappa 2 Am
7.61634
Kappa 3 Am
3.24911
Num Hdonors
4
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
9.122
Es Sum Aa Nh
0
Es Sum Aaa C
0.983
Es Sum Aas C
1.308
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.552
Es Sum S Ch3
6.089
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-422.89
Jurs Dpsa 3
73.9761
Jurs Fnsa 1
0.84949
Jurs Fnsa 2
-2.07392
Jurs Fnsa 3
-0.11217
Jurs Fpsa 1
0.1505
Jurs Fpsa 2
0.12479
Jurs Fpsa 3
0.0101
Jurs Pnsa 1
513.945
Jurs Pnsa 2
-1254.72
Jurs Pnsa 3
-67.8613
Jurs Ppsa 1
91.0554
Jurs Ppsa 3
6.11479
Jurs Wnsa 1
310.937
Jurs Wnsa 2
-759.107
Jurs Wnsa 3
-41.0561
Jurs Wpsa 1
55.0886
Jurs Wpsa 3
3.69945
Num Pi Bonds
0
Tcm Name En
Small Yellow Daylily;Thunberg's Daylily
Admet Psa 2 D
117.863
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
4
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
6
Num H Donors
4
Admet Alog P98
4.649
Admet Ext Ppb
1.14903
Drug Likeness
0.319
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
10
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
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
22
Organic Count
32
Rad Of Gyration
3.70387
Shadow Xyfrac
0.67826
Shadow Xzfrac
0.84519
Shadow Yzfrac
0.80555
Strain Energy
80.01
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
430.142
Molecular Sasa
624.804
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.7387
Shadow Ylength
10.2305
Shadow Zlength
3.40072
Admet Bbb Level
4
Isomeric Smiles
CC1=CC2=C(C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C(=C4O)C(=O)C)C)O)O)C(=C1C(=O)C)O
Molecular Savol
555.86
Molecule Weight
430.48
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.61264
Admet Solubility
-5.296
Canonical Smiles
CC1=CC2=C(C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C(=C4O)C(=O)C)C)O)O)C(=C1C(=O)C)O
Herb Alias Names
Stypandrol99305-33-6C099711-[7-(7-acetyl-1,8-dihydroxy-6-methylnaphthalen-2-yl)-1,8-dihydroxy-3-methylnaphthalen-2-yl]ethanoneAC1L4MYVHemerocallin (Stypandrol)SureCN4742401CHEBI:9294SCHEMBL4742401
Minimized Energy
45.77
Molecular Weight
430.140
Molecular Volume
333.39
Molecular Weight
430.4 g/mol430.449
Num Macro Chains
0
Molecular Formula
C26H22O6
Molecular Formula
C26H22O6
Molecular Formula
C26H22O6
Num Rotatable Bonds
3
Num Aromatic Bonds
22
Num Aromatic Rings
4
Num Explicit Atoms
32
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
14002.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
212.336
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-5.51
Admet Ext Hepatotoxic
2.48926
Admet Unknown Alog P98
0
Molecular Surface Area
429.72
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
115.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.339
Admet Ext Ppb Applicability#Md
12.5897
Fda Maximum Daily Dose (Fdamdd)
0.920
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.3549
Admet Ext Ppb Applicability#Mdpvalue
0.020664
Molecular Fractional Polar Surface Area
0.267
Admet Ext Hepatotoxic Applicability#Md
10.9819
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000011
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006565
Quantitative Estimate Of Drug Likeness（Qed）
0.319