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Herb: 5Ingredient: 1Target: 10Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6753
- Core Entity Id
- 10685
- Source Entity Count
- 1
- Preferred Name
- Isocurcumenol
- Name En
- Pubchem Id
- 10399139
- Smiles Canonical
- C=C1C[C@]2(O)O[C@]3(CC2=C(C)C)[C@@H](C)CC[C@@H]13
- Molecular Formula
- C15H22O2
- Molecular Weight
- 234.3390
- Inchikey
- DEBDFZGNZTYPMF-NZBPQXDJSA-N
- Inchi
- InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11-12,16H,3,5-8H2,1-2,4H3/t11-,12-,14-,15+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@@H]2[C@]13CC(=C(C)C)[C@](O3)(CC2=C)O
- Cas Id
- 24063-71-6
- Ob Score
- 97.6697
- Mol Logp
- 3.1765
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6520
- Polar Surface Area
- 29.4600
- Molecular Volume
- 210.6000
- Alogp
- 2.9280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isocurcumenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5,8-epoxy-7(11),9-guaiadien-8-ol; (1alpha,4beta,5beta,8beta)-form,δ10(14)-isomer
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,8-epoxy-7(11),9-guaiadien-8-ol; (1alpha,4beta,5beta,8beta)-form,δ10(14)-isomer
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isocurcumenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isocurcumenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isocurcumenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isocurcumenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
isocurcumenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
莪朮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
温郁金Curcuma wenyujin
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Curcuma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Isocurcumenol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Isocurcumenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,5S,8R)-2-methyl-6-methylidene-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecan-8-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,5S,8R)-2-methyl-6-methylidene-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecan-8-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
24063-71-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
24063-71-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
24063-71-6
Role
alias
Source
HERB_v2
Preferred
No
Name
24063-71-6
Role
alias
Source
TCMBank
Preferred
No
Name
5.BETA.-GUAIA-7(11),10(14)-DIEN-8.ALPHA.-OL, 5,8-EPOXY-, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5beta-Guaia-7(11),10(14)-dien-8alpha-ol, 5,8-epoxy-, (+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-3a,6-Epoxyazulen-6-ol, octahydro-3-methyl-8-methylene-5-(1-methylethylidene)-, (3S,3aS,6R,8aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-3a,6-Epoxyazulen-6-ol, octahydro-3-methyl-8-methylene-5-(1-methylethylidene)-, (3S,3aS,6R,8aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOURECUMENOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOURECUMENOL
Role
alias
Source
HERB_v2
Preferred
No
Name
Isocurcumenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-64023
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-64023
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-338-608
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-338-608
Role
alias
Source
SymMap_v2
Preferred
No
Name
UE4RKR80F1
Role
alias
Source
HERB_v2
Preferred
No
Name
UE4RKR80F1
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-UE4RKR80F1
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-UE4RKR80F1
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC15160861
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC15160861
Role
alias
Source
SymMap_v2
Preferred
No
Name
isocurcum enol
Role
alias
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.破血消症药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-breaking mass-eliminating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,8-epoxy-7(11),9-guaiadien-8-ol; (1alpha,4beta,5beta,8beta)-form,δ10(14)-isomer莪朮温郁金Curcuma wenyujinCurcuma(+)-Isocurcumenol(1S,2S,5S,8R)-2-methyl-6-methylidene-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecan-8-ol24063-71-65.BETA.-GUAIA-7(11),10(14)-DIEN-8.ALPHA.-OL, 5,8-EPOXY-, (+)-5beta-Guaia-7(11),10(14)-dien-8alpha-ol, 5,8-epoxy-, (+)-6H-3a,6-Epoxyazulen-6-ol, octahydro-3-methyl-8-methylene-5-(1-methylethylidene)-, (3S,3aS,6R,8aS)-ISOURECUMENOLLS-64023MolPort-039-338-608UE4RKR80F1UNII-UE4RKR80F1ZINC15160861isocurcum enol8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal4.破血消症药(6-6)blood-breaking mass-eliminating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
24063-71-6
Herb
HBIN011354HBIN030634
Npass
NPC152017
Tcmid
1135632447
Tcmsp
MOL000889
Sym Map
SMIT00083
Tcm Id
1427714278167871678834507697
Pub Chem
10399139123108865255901
Tcmbank
TCMBANKIN039868
Etcm Ingredient
isocurcumenol
Itcmdb Generated
ITX-INGREDIENT-A5597C3A5EB5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.41041
Jx
2.09409
Jy
2.15298
Bic
0.77645
Cic
0.67704
Phi
2.1887
Sic
0.83436
Log D
2.928
Sc 0
17
Sc 1
19
Sc 2
32
Type
Other ingredients
Alog P
2.928
Chi 0
12.4223
Chi 1
7.8893
Chi 2
8.3849
In Ch I
InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11-12,16H,3,5-8H2,1-2,4H3/t11-,12-,14-,15+/m0/s1
Mol Wt
234.3389999999999
Pmi X
102.215
Cas Id
24063-71-6
Energy
34.66
Sc 3 C
13
Sc 3 P
47
Smiles
[C@@]1([H])(C(=C([H])[H])C2([H])[H])[C@@]3([C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H])O[C@]2(O[H])\C(=C(\C([H])([H])[H])/C([H])([H])[H])\C3([H])[H]
Zagreb
102
37 Flag
37
Chi 3 C
2.33582
Chi 3 P
7.13857
Chi V 0
11.0457
Chi V 1
6.65949
Chi V 2
6.36273
C Count
15
Kappa 1
12.0554
Kappa 2
3.51562
Kappa 3
1.41964
Mol Log P
3.176500000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
68.369
Chi 3 Ch
0
Dipole X
-0.3733
Dipole Y
-0.33318
Dipole Z
-0.07918
Iac Mean
1.21589
In Ch Ikey
DEBDFZGNZTYPMF-NZBPQXDJSA-N
Is Chiral
0
Ob Score
97.6697328997.66973397.67
Suppress
0
Tcm Name
莪朮
Admet Bbb
0.28
Chi V 3 C
1.40289
Chi V 3 P
5.15887
Es Sum D O
0
Es Sum T N
0
E Adj Equ
243.351
E Adj Mag
384
Hba Count
1
Hbd Count
0
Iac Total
47.4198
Jurs Rasa
0.86593
Jurs Rncg
0.30187
Jurs Rncs
10.7386
Jurs Rpcg
0.60602
Jurs Rpcs
0
Jurs Rpsa
0.13406
Jurs Sasa
391.604
Jurs Tasa
339.103
Jurs Tpsa
52.5016
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
53.2946
Shadow Xz
49.0876
Shadow Yz
41.3376
Shadow Nu
1.34831
Tcm Name2
温郁金Curcuma wenyujin
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/4.破血消症药(6-6)/莪朮/温郁金Curcuma wenyujin/Structure/isocurcumenol.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.50658
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
10.74
Es Sum Ss O
6.189
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.4881
Kappa 2 Am
3.23881
Kappa 3 Am
1.28438
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
4.203
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
3.505
Es Sum S Ch3
6.406
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-309.002
Jurs Dpsa 3
36.2775
Jurs Fnsa 1
0.89453
Jurs Fnsa 2
-1.07182
Jurs Fnsa 3
-0.09077
Jurs Fpsa 1
0.10546
Jurs Fpsa 2
0.03352
Jurs Fpsa 3
0.00187
Jurs Pnsa 1
350.303
Jurs Pnsa 2
-419.726
Jurs Pnsa 3
-35.5433
Jurs Ppsa 1
41.301
Jurs Ppsa 3
0.73419
Jurs Wnsa 1
137.18
Jurs Wnsa 2
-164.367
Jurs Wnsa 3
-13.9189
Jurs Wpsa 1
16.1736
Jurs Wpsa 3
0.28751
Num Pi Bonds
0
Tcm Name En
Curcuma
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
4.破血消症药(6-6)
Admet Psa 2 D
29.745
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.852
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.974
Es Sum Sss Nh
0
Es Sum Ssss C
-1.207
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
2.928
Admet Ext Ppb
-0.560275
Drug Likeness
0.652
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
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
2
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
13
Organic Count
17
Rad Of Gyration
2.05998
Shadow Xyfrac
0.6
Shadow Xzfrac
0.66099
Shadow Yzfrac
0.62748
Strain Energy
3.87
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
234.162
Molecular Sasa
400.307
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.0065
Shadow Ylength
8.87664
Shadow Zlength
7.42152
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-breaking mass-eliminating medicinal
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1CC[C@@H]2[C@]13CC(=C(C)C)[C@](O3)(CC2=C)O
Molecular Savol
342.087
Molecule Weight
234.37
Num Atom Classes
16
Num Bridge Bonds
9
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.22994
Admet Solubility
-3.91
Canonical Smiles
CC1CCC2C13CC(=C(C)C)C(O3)(CC2=C)O
Minimized Energy
30.79
Molecular Weight
234.160
Molecular Volume
210.6
Molecular Weight
234.334
Molecule Formula
C15H22O2
Num Macro Chains
0
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
58.1836
Num Bridge Head Atoms
2
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.527
Admet Ext Hepatotoxic
-3.46758
Admet Unknown Alog P98
0
Molecular Surface Area
251.33
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
2
Molecular Polar Surface Area
29.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.145
Admet Ext Ppb Applicability#Md
10.5125
Fda Maximum Daily Dose (Fdamdd)
0.044
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.9616
Admet Ext Ppb Applicability#Mdpvalue
0.729922
Molecular Fractional Polar Surface Area
0.117
Admet Ext Hepatotoxic Applicability#Md
10.5796
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003202
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.021627
Quantitative Estimate Of Drug Likeness（Qed）
0.652