Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17080
- Core Entity Id
- 22154
- Source Entity Count
- 1
- Preferred Name
- Dihydroanhydropodorhizol
- Name En
- Pubchem Id
- 442835
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)CC2C(COC2=O)CC3=CC4=C(C=C3)OCO4
- Molecular Formula
- C22H24O7
- Molecular Weight
- 400.4270
- Inchikey
- GMLDZDDTZKXJLU-JKSUJKDBSA-N
- Inchi
- InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4
- Cas Id
- 40456-50-6
- Ob Score
- 48.2910
- Mol Logp
- 3.0155
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.6620
- Polar Surface Area
- 72.4500
- Molecular Volume
- 323.4400
- Alogp
- 3.7540
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydroanhydropodorhizol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydroanhydropodorhizol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydroanhydropodorhizol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dihydroanhydropodorhizol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydroanhydropodorhizol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
峨参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
E SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Woodland Beakchervil
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-deoxypodorhizone
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-yatein
Role
alias
Source
itcmdb_public
Preferred
No
Name
40456-50-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
40456-50-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4553
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4553
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL471067
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL471067
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50193471
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50193471
Role
alias
Source
HERB_v2
Preferred
No
Name
Deoxypodorhizon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deoxypodorhizon
Role
alias
Source
HERB_v2
Preferred
No
Name
Deoxypodorhizone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Yatein
Role
alias
Source
HERB_v2
Preferred
No
Name
柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Bupleurum scorzonerifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Radix Bupleuri
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
(-)-trans-3-(3,4-Methylenedioxybenzyl)-2-(3,4,5-trimethoxybenzyl)butyrolactone
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4R)-4-(1,3-Benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxybenzyl)dihydrofuran-2(3H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxybenzyl)tetrahydrofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]-2-tetrahydrofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4R)-4-(Benzo[d][1,3]dioxol-5-ylmethyl)-3-(3,4,5-trimethoxybenzyl)dihydrofuran-2(3H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4R)-4-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3r,4r)-4-(1,3-benzodioxol-5-ylmethyl) dihydro-3-[(3,4,5-trimethoxyphenyl)methyl]-2(3h)-furanone
Role
alias
Source
TCMBank
Preferred
No
Name
2(3H)-Furanone,4-(1,3-benzodioxol-5-ylmethyl)dihydro-3-((3,4,5-trimethoxyphenyl)methyl)-,trans-(-)-
Role
alias
Source
TCMBank
Preferred
No
Name
2(3H)-Furanone,4-(1,3-benzodioxol-5-ylmethyl)dihydro-3-[(3,4,5-trimethoxyphenyl)methyl]-,(3R,4R)-
Role
alias
Source
TCMBank
Preferred
No
Name
2(3H)-Furanone,4-(1,3-benzodioxol-5-ylmethyl)dihydro-3-[(3,4,5-trimethoxyphenyl)methyl]-,(3R-trans)-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9DHE
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-218539
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948829
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50241524
Role
alias
Source
TCMBank
Preferred
No
Name
BG01688458
Role
alias
Source
TCMBank
Preferred
No
Name
C10557
Role
alias
Source
TCMBank
Preferred
No
Name
C22H24O7
Role
alias
Source
TCMBank
Preferred
No
Name
D01FBL
Role
alias
Source
TCMBank
Preferred
No
Name
GMLDZDDTZKXJLU-JKSUJKDBSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-035-706-087
Role
alias
Source
TCMBank
Preferred
No
Name
RD4-6277
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1037807
Role
alias
Source
TCMBank
Preferred
No
Name
W1872
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1575142
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
峨参E SHENWoodland Beakchervil(-)-deoxypodorhizone(-)-yatein40456-50-6CHEBI:4553CHEMBL471067DTXSID50193471DeoxypodorhizonDeoxypodorhizoneYatein柴胡Bupleurum scorzonerifoliumRadix Bupleuri1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing(-)-trans-3-(3,4-Methylenedioxybenzyl)-2-(3,4,5-trimethoxybenzyl)butyrolactone(3R,4R)-4-(1,3-Benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxybenzyl)dihydrofuran-2(3H)-one(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxybenzyl)tetrahydrofuran-2-one(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]-2-tetrahydrofuranone(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-2-one(3R,4R)-4-(Benzo[d][1,3]dioxol-5-ylmethyl)-3-(3,4,5-trimethoxybenzyl)dihydrofuran-2(3H)-one(3R,4R)-4-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one(3r,4r)-4-(1,3-benzodioxol-5-ylmethyl) dihydro-3-[(3,4,5-trimethoxyphenyl)methyl]-2(3h)-furanone2(3H)-Furanone,4-(1,3-benzodioxol-5-ylmethyl)dihydro-3-((3,4,5-trimethoxyphenyl)methyl)-,trans-(-)-2(3H)-Furanone,4-(1,3-benzodioxol-5-ylmethyl)dihydro-3-[(3,4,5-trimethoxyphenyl)methyl]-,(3R,4R)-2(3H)-Furanone,4-(1,3-benzodioxol-5-ylmethyl)dihydro-3-[(3,4,5-trimethoxyphenyl)methyl]-,(3R-trans)-AC1L9DHEAIDS-218539AKOS032948829BDBM50241524BG01688458C10557C22H24O7D01FBLGMLDZDDTZKXJLU-JKSUJKDBSA-NMolPort-035-706-087RD4-6277SCHEMBL1037807W1872ZINC1575142
Cross References
Trusted external identifiers retained for this final record.
Cas
40456-50-6
Herb
HBIN023809HBIN048593
Npass
NPC210354
Tcmid
5542
Tcmsp
MOL013199
Sym Map
SMIT01131
Tcm Id
15783
Pub Chem
442835
Tcmbank
TCMBANKIN040416TCMBANKIN014062TCMBANKIN061787
Etcm Ingredient
Dihydroanhydropodorhizol(-)-yatein
Itcmdb Generated
ITX-INGREDIENT-0C1587E29317ITX-INGREDIENT-8C03A1F4B47AITX-INGREDIENT-AF828C22876EITX-INGREDIENT-CEE87E9F5E3C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.71937
Jx
1.4764
Jy
1.56462
Bic
0.7037
Cic
1.1386
Phi
6.05108
Sic
0.76562
Log D
3.754
Sc 0
29
Sc 1
32
Sc 2
45
Type
Other ingredients
Alog P
3.754
Chi 0
20.3801
Chi 1
14.122
Chi 2
12.3263
In Ch I
InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1
Mol Wt
400.4270000000002
Pmi X
361.102
Cas Id
40456-50-6
Energy
121.52
Sc 3 C
10
Sc 3 P
62
Smiles
c12c(OC([H])([H])O1)c([H])c([H])c(C([H])([H])[C@@]3([H])C([H])([H])OC(=O)[C@@]3(C([H])([H])c4c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c4[H])[H])c2[H]
Zagreb
154
37 Flag
37
Chi 3 C
1.74944
Chi 3 P
10.9724
Chi V 0
16.7276
Chi V 1
9.46623
Chi V 2
7.12606
C Count
22
Kappa 1
22.2031
Kappa 2
10.08
Kappa 3
4.92403
Mol Log P
3.015500000000001
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
103.902
Chi 3 Ch
0
Dipole X
-3.07566
Dipole Y
-1.954
Dipole Z
0.52735
Iac Mean
1.42984
In Ch Ikey
GMLDZDDTZKXJLU-JKSUJKDBSA-N
Is Chiral
0
Ob Score
48.29148.29142268
Suppress
0
Tcm Name
峨参
Admet Bbb
-0.115
Chi V 3 C
0.85506
Chi V 3 P
5.42645
Es Sum D O
12.444
Es Sum T N
0
E Adj Equ
439.695
E Adj Mag
584.267
Hba Count
7
Hbd Count
0
Iac Total
75.7817
Jurs Rasa
0.73265
Jurs Rncg
0.13658
Jurs Rncs
2.19513
Jurs Rpcg
0.21468
Jurs Rpcs
1.60744
Jurs Rpsa
0.26734
Jurs Sasa
594.705
Jurs Tasa
435.713
Jurs Tpsa
158.992
Num Atoms
29
Num Bonds
32
Num Rings
4
Shadow Xy
111.87
Shadow Xz
56.7727
Shadow Yz
41.7308
Shadow Nu
3.50323
Tcm Name2
E SHEN
V Adj Equ
326.548
V Adj Mag
384
Mol2 Path
/TCM_database/2007_3d_all/05543.mol2
Reference
658, 3498, 4797, 5030, 5038, 5499
Chi V 3 Ch
0
Dipole Mag
3.68183
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
0
Es Sum Ss O
32.454
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.1553
Kappa 2 Am
8.70645
Kappa 3 Am
4.11228
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.645
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.188
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.177
Es Sum S Ch3
4.718
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
20.2205
Jurs Dpsa 3
75.1012
Jurs Fnsa 1
0.48299
Jurs Fnsa 2
-1.22531
Jurs Fnsa 3
-0.08625
Jurs Fpsa 1
0.517
Jurs Fpsa 2
0.63732
Jurs Fpsa 3
0.04003
Jurs Pnsa 1
287.242
Jurs Pnsa 2
-728.695
Jurs Pnsa 3
-51.2895
Jurs Ppsa 1
307.463
Jurs Ppsa 3
23.8117
Jurs Wnsa 1
170.825
Jurs Wnsa 2
-433.359
Jurs Wnsa 3
-30.5021
Jurs Wpsa 1
182.85
Jurs Wpsa 3
14.1609
Num Pi Bonds
0
Tcm Name En
Woodland Beakchervil
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Admet Psa 2 D
70.881
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
0
Es Count Ss O
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.9
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.176
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
0
Admet Alog P98
3.754
Admet Ext Ppb
4.88112
Drug Likeness
0.662
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
3
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
7
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
21
Organic Count
29
Rad Of Gyration
4.23491
Shadow Xyfrac
0.5777
Shadow Xzfrac
0.72791
Shadow Yzfrac
0.75494
Strain Energy
59.96
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
400.152
Molecular Sasa
620.782
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.5297
Shadow Ylength
11.7151
Shadow Zlength
4.71841
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4
Molecular Savol
543.162
Molecule Weight
400.46
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.5946
Admet Solubility
-4.825
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)CC2C(COC2=O)CC3=CC4=C(C=C3)OCO4
Herb Alias Names
Yatein40456-50-6(-)-yatein(-)-deoxypodorhizoneDeoxypodorhizoneDeoxypodorhizonCHEBI:4553CHEMBL471067DTXSID50193471
Minimized Energy
61.56
Molecular Weight
400.150
Molecular Volume
323.44
Molecular Weight
400.422
Molecule Formula
C22H24O7
Num Macro Chains
0
Molecular Formula
C22H24O7
Molecular Formula
C22H24O7
Molecular Formula
C22H24O7
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
7
Molecular Polar Sasa
79.6748
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.542
Admet Ext Hepatotoxic
0.314505
Admet Unknown Alog P98
0
Molecular Surface Area
400
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
72.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.128
Admet Ext Ppb Applicability#Md
9.61717
Fda Maximum Daily Dose (Fdamdd)
0.450
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.356
Admet Ext Ppb Applicability#Mdpvalue
0.967126
Molecular Fractional Polar Surface Area
0.181
Admet Ext Hepatotoxic Applicability#Md
9.16338
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.376495
Quantitative Estimate Of Drug Likeness（Qed）
0.662