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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16388
- Core Entity Id
- 21387
- Source Entity Count
- 1
- Preferred Name
- Decursinol
- Name En
- Pubchem Id
- 1150962
- Smiles Canonical
- CC1(C(CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C
- Molecular Formula
- C14H14O4
- Molecular Weight
- 246.2620
- Inchikey
- BGXFQDFSVDZUIW-LBPRGKRZSA-N
- Inchi
- InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3/t12-/m0/s1
- Isomeric Smiles
- CC1([C@H](CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C
- Cas Id
- 23458-02-8
- Ob Score
- 23.5130
- Mol Logp
- 1.8674
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7210
- Polar Surface Area
- 55.7600
- Molecular Volume
- 193.4500
- Alogp
- 2.0290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Decursinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Decursinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Decursinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Decursinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Decursinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Decursinol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Decursinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Decursinol
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Smyrinol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
(7S)-7-hydroxy-8,8-dimethyl-6,7-dihydropyrano[5,6-g]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-3'-Hydroxy-3',4'-dihydroxanthyletin
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(+)-decursinol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(+)-decursinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
21860-31-1
Role
alias
Source
TCMBank
Preferred
No
Name
23458-02-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
23458-02-8
Role
alias
Source
HERB_v2
Preferred
No
Name
23458-02-8
Role
alias
Source
TCMBank
Preferred
No
Name
2H,6H-Benzo(1,2-b:5,4-b')dipyran-2-one, 7,8-dihydro-7-hydroxy-8,8-dimethyl-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LM9H9
Role
alias
Source
TCMBank
Preferred
No
Name
Aegelinol
Role
alias
Source
TCMBank
Preferred
No
Name
C09259
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90176263
Role
alias
Source
TCMBank
Preferred
No
Name
Decursinol [INCI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Decursinol [INCI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
I65EAN940H
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL18845442
Role
alias
Source
TCMBank
Preferred
No
Name
SFE decursinol
Role
alias
Source
HERB_v2
Preferred
No
Name
SFE decursinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Smirino
Role
alias
Source
HERB_v2
Preferred
No
Name
Smirino
Role
alias
Source
itcmdb_public
Preferred
No
Name
Smyrinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Smyrinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
UBI4YB704B
Role
alias
Source
HERB_v2
Preferred
No
Name
UBI4YB704B
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-I65EAN940H
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-UBI4YB704B
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-UBI4YB704B
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC01026053
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC898283
Role
alias
Source
TCMBank
Preferred
No
Name
大条纹邪蒿; 朝鲜当归; 木橘; 前胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA TIAO WEN XIE HAO; CHAO XIAN DANG GUI; TU DANG GUI II; MU(4) JU; MU JU II; QIAN HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bigstreak SeseIi*; Gigantic AngeIica; Sepiaria; root of Grand Hogfennel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Decursinol(-)-Decursinol(-)-Smyrinol(3R)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one(7S)-7-hydroxy-8,8-dimethyl-6,7-dihydropyrano[5,6-g]chromen-2-one(R)-3'-Hydroxy-3',4'-dihydroxanthyletin(S)-(+)-decursinol21860-31-123458-02-82H,6H-Benzo(1,2-b:5,4-b')dipyran-2-one, 7,8-dihydro-7-hydroxy-8,8-dimethyl-, (R)-AC1LM9H9AegelinolC09259DTXSID90176263Decursinol [INCI]I65EAN940HSCHEMBL18845442SFE decursinolSmirinoSmyrinolUBI4YB704BUNII-I65EAN940HUNII-UBI4YB704BZINC01026053ZINC898283大条纹邪蒿; 朝鲜当归; 木橘; 前胡DA TIAO WEN XIE HAO; CHAO XIAN DANG GUI; TU DANG GUI II; MU(4) JU; MU JU II; QIAN HUBigstreak SeseIi*; Gigantic AngeIica; Sepiaria; root of Grand Hogfennel
Cross References
Trusted external identifiers retained for this final record.
Cas
23458-02-8
Herb
HBIN022939
Tcmid
4862
Tcmsp
MOL013102
Sym Map
SMIT13799SMIT14935
Tcm Id
1051810519198971989822338
Pub Chem
1150962442127
Tcmbank
TCMBANKIN019006TCMBANKIN055638
Etcm Ingredient
Decursinol
Itcmdb Generated
ITX-INGREDIENT-9D5C750DB062
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.46132
Jx
1.99946
Jy
2.09259
Bic
0.74535
Cic
0.7086
Phi
2.41486
Sic
0.83006
Log D
2.029
Sc 0
18
Sc 1
20
Sc 2
31
Alog P
2.029
Chi 0
12.9138
Chi 1
8.45432
Chi 2
8.7594
In Ch I
InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3/t12-/m0/s1
Mol Wt
246.262
Pmi X
55.2195
Cas Id
23458-02-8
Energy
23.56
Sc 3 C
10
Sc 3 P
40
Smiles
CC1(C(CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C
Zagreb
102
Chi 3 C
2.20994
Chi 3 P
7.05835
Chi V 0
10.2658
Chi V 1
5.89468
Chi V 2
5.17762
Kappa 1
13.005
Kappa 2
4.52861
Kappa 3
2.4
Mol Log P
1.8674
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
66.414
Chi 3 Ch
0
Dipole X
-0.47686
Dipole Y
5.95956
Dipole Z
0.07245
Iac Mean
1.41856
In Ch Ikey
BGXFQDFSVDZUIW-LBPRGKRZSA-N
Is Chiral
0
Ob Score
23.51323.5131059123.513106
Suppress
1
Tcm Name
大条纹邪蒿; 朝鲜当归; 木橘; 前胡
Admet Bbb
-0.412
Chi V 3 C
1.17114
Chi V 3 P
3.3912
Es Sum D O
11.183
Es Sum T N
0
E Adj Equ
248.885
E Adj Mag
369.16
Hba Count
3
Hbd Count
1
Iac Total
45.3941
Jurs Rasa
0.67719
Jurs Rncg
0.27168
Jurs Rncs
10.9453
Jurs Rpcg
0.43226
Jurs Rpcs
3.75855
Jurs Rpsa
0.3228
Jurs Sasa
402.667
Jurs Tasa
272.683
Jurs Tpsa
129.984
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
63.2897
Shadow Xz
43.6062
Shadow Yz
24.8712
Shadow Nu
2.24635
Tcm Name2
DA TIAO WEN XIE HAO; CHAO XIAN DANG GUI; TU DANG GUI II; MU(4) JU; MU JU II; QIAN HU
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/2033.mol2
Reference
6, 658, 3058
Chi V 3 Ch
0
Dipole Mag
5.97904
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
10.001
Es Sum Ss O
10.892
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.592
Kappa 2 Am
3.7498
Kappa 3 Am
1.91797
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.616
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.951
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.103
Es Sum Dss C
-0.378
Es Sum S Ch3
3.678
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-159.209
Jurs Dpsa 3
48.9952
Jurs Fnsa 1
0.69769
Jurs Fnsa 2
-1.00092
Jurs Fnsa 3
-0.10906
Jurs Fpsa 1
0.3023
Jurs Fpsa 2
0.20312
Jurs Fpsa 3
0.01261
Jurs Pnsa 1
280.938
Jurs Pnsa 2
-403.034
Jurs Pnsa 3
-43.9145
Jurs Ppsa 1
121.729
Jurs Ppsa 3
5.08074
Jurs Wnsa 1
113.125
Jurs Wnsa 2
-162.289
Jurs Wnsa 3
-17.683
Jurs Wpsa 1
49.0164
Jurs Wpsa 3
2.04584
Num Pi Bonds
0
Tcm Name En
Bigstreak SeseIi*; Gigantic AngeIica; Sepiaria; root of Grand Hogfennel
Admet Psa 2 D
55.976
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.539
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.544
Es Sum Sss Nh
0
Es Sum Ssss C
-0.63
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.029
Admet Ext Ppb
-2.19619
Drug Likeness
0.721
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
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
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
16
Organic Count
18
Rad Of Gyration
2.88669
Shadow Xyfrac
0.74448
Shadow Xzfrac
0.6153
Shadow Yzfrac
0.6572
Strain Energy
21.54
Es Count Ss Ch2
1
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
246.089
Molecular Sasa
407.649
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.6174
Shadow Ylength
6.73764
Shadow Zlength
5.61682
Admet Bbb Level
2
Isomeric Smiles
CC1([C@H](CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C
Molecular Savol
359.834
Molecule Weight
246.28
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.3906
Admet Solubility
-3.258
Canonical Smiles
CC1(C(CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C
Herb Alias Names
23458-02-8(+)-DecursinolSmyrinolSmirinoSFE decursinolDecursinol [INCI](S)-(+)-decursinolUNII-UBI4YB704BUBI4YB704B
Minimized Energy
2.02
Molecular Weight
246.090
Molecular Volume
193.45
Molecular Weight
246.26
Molecule Formula
C14H14O4
Num Macro Chains
0
Molecular Formula
C14H14O4
Molecular Formula
C14H14O4
Molecular Formula
C14H14O4
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
13799.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.881
Admet Ext Hepatotoxic
-0.865313
Admet Unknown Alog P98
0
Molecular Surface Area
242.56
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.223
Admet Ext Ppb Applicability#Md
12.4282
Fda Maximum Daily Dose (Fdamdd)
0.821
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.8114
Admet Ext Ppb Applicability#Mdpvalue
0.032682
Molecular Fractional Polar Surface Area
0.229
Admet Ext Hepatotoxic Applicability#Md
12.2085
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000068
Quantitative Estimate Of Drug Likeness（Qed）
0.721