ITCMDBv1
IngredientID 5235

(3r,5r)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol

C19H24O4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5235
Core Entity Id
9007
Source Entity Count
1
Preferred Name
(3r,5r)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol
Name En
Pubchem Id
11034432
Smiles Canonical
C1=CC(=CC=C1CCC(CC(CCC2=CC=C(C=C2)O)O)O)O
Molecular Formula
C19H24O4
Molecular Weight
316.3970
Inchikey
GZVIQGVWSNEONZ-RTBURBONSA-N
Inchi
InChI=1S/C19H24O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18-23H,5-6,11-13H2/t18-,19-/m1/s1
Isomeric Smiles
C1=CC(=CC=C1CC[C@H](C[C@@H](CCC2=CC=C(C=C2)O)O)O)O
Cas Id
Ob Score
5.5470
Mol Logp
2.7751
Num H Donors
4
Num H Acceptors
4
Num Rotatable Bonds
8
Drug Likeness
0.6040
Polar Surface Area
80.9200
Molecular Volume
267.1900
Alogp
3.4600

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(3R,5R)-1,7-Bis(4-Hydroxyphenyl)Heptane-3,5-Diol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3R,5R)-1,7-Bis(4-Hydroxyphenyl)Heptane-3,5-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3R,5R)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3R,5R)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3r,5r)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3r,5r)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-Hannokinol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Hannokinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,5R)-1,7-Bis(4-hydroxyphenyl)-3,5-heptanediol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,5R)-1,7-Bis(4-hydroxyphenyl)-3,5-heptanediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,5R)-3,5-dihydroxy-1,7-bis(4-hydroxyphenyl)-3,5-heptanediol (22)
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,5R)-3,5-dihydroxy-1,7-bis(4-hydroxyphenyl)-3,5-heptanediol (22)
Role
alias
Source
itcmdb_public
Preferred
No
Name
408324-76-5
Role
alias
Source
HERB_v2
Preferred
No
Name
408324-76-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032949020
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032949020
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM246502
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM246502
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL474475
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL474475
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0202751
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0202751
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9675
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N9675
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-hannokinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hannokinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
草果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Amomum tsao-ko Crevost
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,7-Bis(4-hydroxyphenyl)-3,5-heptanediol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,7-bis(4-hydroxyphenyl)heptane-3,5-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
79120-40-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761814
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:176660
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-48676
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20873753
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000344
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL23229864
Role
alias
Source
HERB_v2
Preferred
No
Name
hannokinol
Role
alias
Source
TCMBank
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
Meso-Hannokinol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Meso-hannokinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
meso-hannokinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
79055-11-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763403
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1824579
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-bis(4-hydroxyphenyl)-3
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3S,5S)-3,5-Dihydroxy-1,7-bis(4-hydroxyphenyl)heptane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3s,5s)-3,5-dihydroxy-1,7-bis(4-hydroxyphenyl)heptane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
云南草蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUN NAN CAO KOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Galangal
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL477703
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8753
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Hannokinol(3R,5R)-1,7-Bis(4-hydroxyphenyl)-3,5-heptanediol(3R,5R)-3,5-dihydroxy-1,7-bis(4-hydroxyphenyl)-3,5-heptanediol (22)408324-76-5AKOS032949020BDBM246502CHEMBL474475CS-0202751HY-N9675Hannokinol草果Amomum tsao-ko Crevost1,7-Bis(4-hydroxyphenyl)-3,5-heptanediol1,7-bis(4-hydroxyphenyl)heptane-3,5-diol79120-40-4AKOS040761814CHEBI:176660DA-48676DTXSID20873753MEGxp0_000344SCHEMBL2322986416.化湿药(9-9)dampness-resolving medicinalMeso-Hannokinol79055-11-1AKOS040763403CHEMBL18245797-bis(4-hydroxyphenyl)-3(3S,5S)-3,5-Dihydroxy-1,7-bis(4-hydroxyphenyl)heptane云南草蔻YUN NAN CAO KOUYunnan GalangalCHEMBL477703FS-8753

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009540HBIN028785HBIN034794HBIN009666
Npass
NPC91461NPC236852NPC7686NPC40258
Tcmid
92185779
Tcmsp
MOL000082MOL000102
Sym Map
SMIT02760SMIT02773
Pub Chem
11034432144273942576383510335921
Tcmbank
TCMBANKIN020655TCMBANKIN016162TCMBANKIN039449TCMBANKIN058251TCMBANKIN038273TCMBANKIN017966TCMBANKIN013214
Etcm Ingredient
(3R,5R)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol(+)-hannokinolHannokinol7-bis(4-hydroxyphenyl)-3(3S,5S)-3,5-Dihydroxy-1,7-bis(4-hydroxyphenyl)heptane
Itcmdb Generated
ITX-INGREDIENT-9896B3D6C9FAITX-INGREDIENT-220B944508EBITX-INGREDIENT-59A527DB869BITX-INGREDIENT-D5B775B8E8AAITX-INGREDIENT-03D109800F84ITX-INGREDIENT-AAC792F9F594ITX-INGREDIENT-2C85E33121FDITX-INGREDIENT-817AEFAC10F2

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.87138
Jx
1.64897
Jy
1.69165
Bic
0.58517
Cic
1.65217
Phi
6.74045
Sic
0.63476
Log D
3.459
Sc 0
23
Sc 1
24
Sc 2
31
Type
Other ingredients
Alog P
3.46
Chi 0
16.6565
Chi 1
11.0249
Chi 2
9.85254
In Ch I
InChI=1S/C19H24O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18-23H,5-6,11-13H2/t18-,19-/m1/s1
Mol Wt
316.397
Pmi X
76.279
Energy
26.33
Sc 3 C
6
Sc 3 P
34
Smiles
C1=CC(=CC=C1CCC(CC(CCC2=CC=C(C=C2)O)O)O)Oc1([H])c([H])c(O[H])c([H])c([H])c1C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H]
Zagreb
110
37 Flag
37
Chi 3 C
1.56294
Chi 3 P
7.21102
Chi V 0
13.0979
Chi V 1
7.94644
Chi V 2
5.95359
C Count
19
Kappa 1
19.3264
Kappa 2
10.0957
Kappa 3
7.61245
Mol Log P
2.775100000000003
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
90.084
Chi 3 Ch
0
Dipole X
0.24307
Dipole Y
-0.44668
Dipole Z
-0.00017
Iac Mean
1.32587
In Ch Ikey
GZVIQGVWSNEONZ-RTBURBONSA-N
Is Chiral
0
Ob Score
5.5475.5470106545.547011
Suppress
0
Tcm Name
草果
Admet Bbb
-0.402
Chi V 3 C
0.64297
Chi V 3 P
3.9493
Es Sum D O
0
Es Sum T N
0
E Adj Equ
283.826
E Adj Mag
369.16
Hba Count
0
Hbd Count
4
Iac Total
62.316
Jurs Rasa
0.67785
Jurs Rncg
0.19137
Jurs Rncs
7.09469
Jurs Rpcg
0.2783
Jurs Rpcs
2.0165
Jurs Rpsa
0.32214
Jurs Sasa
554.776
Jurs Tasa
376.056
Jurs Tpsa
178.72
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
92.3754
Shadow Xz
66.3057
Shadow Yz
23.8323
Shadow Nu
3.83468
Tcm Name2
YUN NAN CAO KOU
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/16.化湿药(9-9)/草果/Structure/(+)-hannokinol.mol2/TCM_database/2007_3d_all/09219.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
0.50852
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
38.503
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.631
Kappa 2 Am
8.79305
Kappa 3 Am
6.50359
Num Hdonors
4
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
13.878
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.582
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
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-499.708
Jurs Dpsa 3
81.1137
Jurs Fnsa 1
0.95036
Jurs Fnsa 2
-1.95144
Jurs Fnsa 3
-0.14302
Jurs Fpsa 1
0.04963
Jurs Fpsa 2
0.01271
Jurs Fpsa 3
0.00319
Jurs Pnsa 1
527.242
Jurs Pnsa 2
-1082.61
Jurs Pnsa 3
-79.3393
Jurs Ppsa 1
27.534
Jurs Ppsa 3
1.7745
Jurs Wnsa 1
292.501
Jurs Wnsa 2
-600.605
Jurs Wnsa 3
-44.0155
Jurs Wpsa 1
15.2752
Jurs Wpsa 3
0.98445
Num Pi Bonds
0
Tcm Name En
Amomum tsao-ko Crevost
Level1 Name
16.化湿药(9-9)
Level2 Name
1.补气药(15-15)
Admet Psa 2 D
83.262
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
2.954
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.087
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
4
Admet Alog P98
3.46
Admet Ext Ppb
-1.68589
Drug Likeness
0.604
Es Count Aa Ch
8
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
0
Es Count Dss C
0
Es Count S Ch3
0
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
24
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
5.07933
Shadow Xyfrac
0.66102
Shadow Xzfrac
0.60877
Shadow Yzfrac
0.65396
Strain Energy
29.34
Es Count Ss Ch2
5
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
316.167
Molecular Sasa
549.453
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.4368
Shadow Ylength
6.83794
Shadow Zlength
5.32945
Level1 Name En
dampness-resolving medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC(=CC=C1CC[C@H](C[C@@H](CCC2=CC=C(C=C2)O)O)O)O
Molecular Savol
478.941
Molecule Weight
316.43
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.584456
Admet Solubility
-2.216
Canonical Smiles
C1=CC(=CC=C1CCC(CC(CCC2=CC=C(C=C2)O)O)O)O
Herb Alias Names
(+)-Hannokinol408324-76-5(3R,5R)-1,7-Bis(4-hydroxyphenyl)-3,5-heptanediolCHEMBL474475BDBM246502HY-N9675AKOS032949020CS-0202751(3R,5R)-3,5-dihydroxy-1,7-bis(4-hydroxyphenyl)-3,5-heptanediol (22)
Minimized Energy
-3.01
Molecular Weight
316.170
Molecular Volume
267.19
Molecular Weight
316.43
Num Macro Chains
0
Molecular Formula
C19H24O4
Molecular Formula
C19H24O4
Molecular Formula
C19H24O4
Num Rotatable Bonds
8
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
8
Molecular Polar Sasa
158.658
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
2
Molecular Solubility
-4.289
Admet Ext Hepatotoxic
-4.27952
Admet Unknown Alog P98
0
Molecular Surface Area
331.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
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
80.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.288
Admet Ext Ppb Applicability#Md
9.1081
Fda Maximum Daily Dose (Fdamdd)
0.930
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.3921
Admet Ext Ppb Applicability#Mdpvalue
0.99483
Molecular Fractional Polar Surface Area
0.243
Admet Ext Hepatotoxic Applicability#Md
8.07823
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000119
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.864458
Quantitative Estimate Of Drug Likeness（Qed）
0.604