Relationship Network
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Herb: 4Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5277
- Core Entity Id
- 9053
- Source Entity Count
- 1
- Preferred Name
- Hamaudol
- Name En
- Pubchem Id
- 164722
- Smiles Canonical
- CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C(C3)O)(C)C)O
- Molecular Formula
- C15H16O5
- Molecular Weight
- 276.2880
- Inchikey
- VOTLUFSYIRHICX-LBPRGKRZSA-N
- Inchi
- InChI=1S/C15H16O5/c1-7-4-9(16)13-11(19-7)6-10-8(14(13)18)5-12(17)15(2,3)20-10/h4,6,12,17-18H,5H2,1-3H3/t12-/m0/s1
- Isomeric Smiles
- CC1=CC(=O)C2=C(C3=C(C=C2O1)OC([C@H](C3)O)(C)C)O
- Cas Id
- Ob Score
- 21.4575
- Mol Logp
- 1.8814
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7680
- Polar Surface Area
- 75.9900
- Molecular Volume
- 214.0300
- Alogp
- 1.7890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hamaudol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3'-(R)-(+)-Hamaudol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'-(r)-(+)-hamaudol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3'-(r)-(+)-hamaudol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3'-(r)-(+)-hamaudol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hamaudol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hamaudol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hamaudol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hamaudol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
防风
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Saposhnikovia divaricata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S)-3,5-dihydroxy-2,2,8-trimethyl-3,4-dihydropyrano(3,2-g)chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-3,5-dihydroxy-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-3,5-Dihydroxy-2,2,8-trimethyl-3,4-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-3,5-Dihydroxy-2,2,8-trimethyl-3,4-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 3,4-dihydro-3,5-dihydroxy-2,2,8-trimethyl-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 3,4-dihydro-3,5-dihydroxy-2,2,8-trimethyl-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
735-46-6
Role
alias
Source
HERB_v2
Preferred
No
Name
735-46-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81123
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81123
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2059288
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2059288
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID00146210
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID00146210
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20223719
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20223719
Role
alias
Source
HERB_v2
Preferred
No
Name
Hamaudol
Role
alias
Source
HERB_v2
Preferred
No
Name
Hamaudol
Role
alias
Source
itcmdb_public
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
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3'-(R)-(+)-Hamaudol防风Saposhnikovia divaricata(3S)-3,5-dihydroxy-2,2,8-trimethyl-3,4-dihydropyrano(3,2-g)chromen-6-one(3S)-3,5-dihydroxy-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one(S)-3,5-Dihydroxy-2,2,8-trimethyl-3,4-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 3,4-dihydro-3,5-dihydroxy-2,2,8-trimethyl-, (S)-735-46-6CHEBI:81123CHEMBL2059288DTXCID00146210DTXSID202237191.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
735-46-6
Herb
HBIN009582HBIN009719HBIN028761
Npass
NPC85773
Tcmid
278733105692039204
Tcmsp
MOL011743
Sym Map
SMIT12608SMIT15701
Tcm Id
21185
Pub Chem
164722
Tcmbank
TCMBANKIN046096TCMBANKIN059875
Etcm Ingredient
3'-(R)-(+)-Hamaudol
Itcmdb Generated
ITX-INGREDIENT-6E08BF62A2DBITX-INGREDIENT-C75EBA189637
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72192
Jx
2.09514
Jy
2.20302
Bic
0.78275
Cic
0.59999
Phi
2.84548
Sic
0.86117
Log D
1.788
Sc 0
20
Sc 1
22
Sc 2
35
Type
Other ingredients
Alog P
1.789
Chi 0
14.6543
Chi 1
9.29253
Chi 2
9.73949
In Ch I
InChI=1S/C15H16O5/c1-7-4-9(16)13-11(19-7)6-10-8(14(13)18)5-12(17)15(2,3)20-10/h4,6,12,17-18H,5H2,1-3H3/t12-/m0/s1
Mol Wt
276.288
Pmi X
93.4217
Energy
22.3
Sc 3 C
12
Sc 3 P
47
Smiles
CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C(C3)O)(C)C)Oc12c(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C1([H])[H])c([H])c3c(C(=O)C([H])=C(C([H])([H])[H])O3)c2O[H]
Zagreb
114
37 Flag
37
Chi 3 C
2.55195
Chi 3 P
7.9222
Chi V 0
11.5583
Chi V 1
6.4576
Chi V 2
5.72173
C Count
15
Kappa 1
14.9174
Kappa 2
5.0253
Kappa 3
2.49343
Mol Log P
1.88142
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
73.666
Chi 3 Ch
0
Dipole X
1.85698
Dipole Y
-5.3766
Dipole Z
-0.06017
Iac Mean
1.44178
In Ch Ikey
VOTLUFSYIRHICX-LBPRGKRZSA-N
Is Chiral
0
Ob Score
21.4575434221.458
Suppress
0
Tcm Name
防风
Admet Bbb
-0.816
Chi V 3 C
1.3212
Chi V 3 P
3.75333
Es Sum D O
11.991
Es Sum T N
0
E Adj Equ
288.576
E Adj Mag
429.05
Hba Count
3
Hbd Count
2
Iac Total
51.9043
Jurs Rasa
0.68197
Jurs Rncg
0.21988
Jurs Rncs
9.00004
Jurs Rpcg
0.2331
Jurs Rpcs
1.91426
Jurs Rpsa
0.31802
Jurs Sasa
435.966
Jurs Tasa
297.319
Jurs Tpsa
138.647
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
71.111
Shadow Xz
45.0292
Shadow Yz
27.6566
Shadow Nu
2.3277
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/防风/structure/hamaudol.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
5.68856
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
20.359
Es Sum Ss O
11.21
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.4529
Kappa 2 Am
4.23027
Kappa 3 Am
2.02967
Num Hdonors
2
Num Chains
6
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
1.603
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.142
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.331
Es Sum Dss C
0.167
Es Sum S Ch3
5.216
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-178.499
Jurs Dpsa 3
57.7543
Jurs Fnsa 1
0.70471
Jurs Fnsa 2
-1.24911
Jurs Fnsa 3
-0.11936
Jurs Fpsa 1
0.29528
Jurs Fpsa 2
0.24438
Jurs Fpsa 3
0.01312
Jurs Pnsa 1
307.232
Jurs Pnsa 2
-544.569
Jurs Pnsa 3
-52.0341
Jurs Ppsa 1
128.733
Jurs Ppsa 3
5.72016
Jurs Wnsa 1
133.943
Jurs Wnsa 2
-237.413
Jurs Wnsa 3
-22.6851
Jurs Wpsa 1
56.1234
Jurs Wpsa 3
2.49379
Num Pi Bonds
0
Tcm Name En
Saposhnikovia divaricata
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
76.791
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.233
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.754
Es Sum Sss Nh
0
Es Sum Ssss C
-0.753
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
1.789
Admet Ext Ppb
-4.02926
Drug Likeness
0.768
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
5
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
2.67513
Shadow Xyfrac
0.70707
Shadow Xzfrac
0.62012
Shadow Yzfrac
0.6401
Strain Energy
21.34
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
276.1
Molecular Sasa
434.528
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0008
Shadow Ylength
7.73576
Shadow Zlength
5.58523
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
3
Isomeric Smiles
CC1=CC(=O)C2=C(C3=C(C=C2O1)OC([C@H](C3)O)(C)C)O
Molecular Savol
382
Molecule Weight
276.31
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.65491
Admet Solubility
-2.958
Canonical Smiles
CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C(C3)O)(C)C)O
Herb Alias Names
Hamaudol735-46-6(3S)-3,5-dihydroxy-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-oneCHEBI:81123DTXSID20223719(S)-3,5-Dihydroxy-2,2,8-trimethyl-3,4-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 3,4-dihydro-3,5-dihydroxy-2,2,8-trimethyl-, (S)-(3S)-3,5-dihydroxy-2,2,8-trimethyl-3,4-dihydropyrano(3,2-g)chromen-6-oneCHEMBL2059288DTXCID00146210
Minimized Energy
0.96
Molecular Weight
276.100
Molecular Volume
214.03
Molecular Weight
276.285
Num Macro Chains
0
Molecular Formula
C15H16O5
Molecular Formula
C15H16O5
Molecular Formula
C15H16O5
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.166
Admet Ext Hepatotoxic
0.453262
Admet Unknown Alog P98
0
Molecular Surface Area
275.22
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.291
Admet Ext Ppb Applicability#Md
11.989
Fda Maximum Daily Dose (Fdamdd)
0.923
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.9364
Admet Ext Ppb Applicability#Mdpvalue
0.097021
Molecular Fractional Polar Surface Area
0.276
Admet Ext Hepatotoxic Applicability#Md
13.1501
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.768