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
- 7212
- Core Entity Id
- 11198
- Source Entity Count
- 1
- Preferred Name
- Zedoarone
- Name En
- Pubchem Id
- 10376566
- Smiles Canonical
- C=C[C@]1(C)Cc2occ(C)c2C(=O)[C@@H]1C(=C)C
- Molecular Formula
- C15H18O2
- Molecular Weight
- 230.3070
- Inchikey
- ZVMJXSJCBLRAPD-DZGCQCFKSA-N
- Inchi
- InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15+/m0/s1
- Isomeric Smiles
- CC1=COC2=C1C(=O)[C@@H]([C@@](C2)(C)C=C)C(=C)C
- Cas Id
- 78964-39-3
- Ob Score
- 57.0490
- Mol Logp
- 3.7114
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7250
- Polar Surface Area
- 13.1400
- Molecular Volume
- 201.6800
- Alogp
- 3.1680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(5S,6S)-5-Isopropenyl-3,6-Dimethyl-6-Vinyl-5,7-Dihydrobenzofuran-4-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Curzerenone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(5R,6R)-5-Isopropenyl-3,6-Dimethyl-6-Vinyl-5,7-Dihydrobenzofuran-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(5S,6S)-5-Isopropenyl-3,6-Dimethyl-6-Vinyl-5,7-Dihydrobenzofuran-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(5S,6S)-5-isopropenyl-3,6-dimethyl-6-vinyl-5,7-dihydrobenzofuran-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(5S,6S)-5-isopropenyl-3,6-dimethyl-6-vinyl-5,7-dihydrobenzofuran-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5r,6r)-5-isopropenyl-3,6-dimethyl-6-vinyl-5,7-dihydrobenzofuran-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(5r,6r)-5-isopropenyl-3,6-dimethyl-6-vinyl-5,7-dihydrobenzofuran-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(5s,6s)-5-isopropenyl-3,6-dimethyl-6-vinyl-5,7-dihydrobenzofuran-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(5s,6s)-5-isopropenyl-3,6-dimethyl-6-vinyl-5,7-dihydrobenzofuran-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Curzerenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Curzerenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Curzerenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Curzerenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Epi-curzerenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Epi-curzerenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epicurzerenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epicurzerenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zedoarone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zedoarone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zedoarone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zedoarone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
curzerenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
epicurzerenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
平莪术
Role
TCM_name
Source
TCMBank
Preferred
No
Name
没药
Role
TCM_name
Source
TCMBank
Preferred
No
Name
没药;平莪术;睡菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MO YAO; PING E SHU; SHUI CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
PING E SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MO YAO
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Myrrh; Zedoary Turmeric; Bogbean
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Zedoary Turmeric
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5R,6R)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,6R)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5R,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5R,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
20085-85-2
Role
alias
Source
HERB_v2
Preferred
No
Name
20085-85-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
20493-56-5
Role
alias
Source
HERB_v2
Preferred
No
Name
20493-56-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4(5H)-Benzofuranone, 6,7-dihydro-5?-isopropenyl-3,6?-dimethyl-6-vinyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
4(5H)-Benzofuranone, 6,7-dihydro-5?-isopropenyl-3,6?-dimethyl-6-vinyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, (5R,6R)-rel-
Role
alias
Source
HERB_v2
Preferred
No
Name
4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, (5R,6R)-rel-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, trans-
Role
alias
Source
HERB_v2
Preferred
No
Name
4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, trans-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dihydro-6alpha-vinyl-3,6-dimethyl-5beta-isopropenylbenzofuran-4(5H)-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS037515409
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037515409
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735407
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735407
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL492209
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL492209
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL492209
Role
alias
Source
HERB_v2
Preferred
No
Name
Curzerenone
Role
alias
Source
HERB_v2
Preferred
No
Name
Curzerenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Curzerenone
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID40174471
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40174471
Role
alias
Source
HERB_v2
Preferred
No
Name
Epicurzerenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epicurzerenone
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7461
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7461
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7849
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7849
Role
alias
Source
HERB_v2
Preferred
No
Name
G4VCU0HQA2
Role
alias
Source
itcmdb_public
Preferred
No
Name
G4VCU0HQA2
Role
alias
Source
HERB_v2
Preferred
No
Name
G4VCU0HQA2
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-039-338-994
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-G4VCU0HQA2
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-G4VCU0HQA2
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-G4VCU0HQA2
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC13412803
Role
alias
Source
SymMap_v2
Preferred
No
Name
Zedoarone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zedoarone
Role
alias
Source
HERB_v2
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
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5S,6S)-5-Isopropenyl-3,6-Dimethyl-6-Vinyl-5,7-Dihydrobenzofuran-4-OneCurzerenone(5R,6R)-5-Isopropenyl-3,6-Dimethyl-6-Vinyl-5,7-Dihydrobenzofuran-4-OneEpi-curzerenoneEpicurzerenone平莪术没药没药;平莪术;睡菜MO YAO; PING E SHU; SHUI CAIPING E SHUMO YAOMyrrh; Zedoary Turmeric; BogbeanZedoary Turmeric(5R,6R)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one(5R,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one(5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one20085-85-220493-56-54(5H)-Benzofuranone, 6,7-dihydro-5?-isopropenyl-3,6?-dimethyl-6-vinyl-4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, (5R,6R)-rel-4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, trans-6,7-Dihydro-6alpha-vinyl-3,6-dimethyl-5beta-isopropenylbenzofuran-4(5H)-oneAKOS037515409AKOS040735407CHEMBL492209DTXSID40174471FS-7461FS-7849G4VCU0HQA2MolPort-039-338-994UNII-G4VCU0HQA2ZINC134128038.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
20493-56-578964-39-3
Herb
HBIN011903HBIN011945HBIN022018HBIN025327HBIN025437HBIN048876
Npass
NPC114396NPC70271
Tcmid
322623603244156875
Tcmsp
MOL000900MOL001152MOL004264
Sym Map
SMIT01362SMIT01399SMIT03402SMIT03620SMIT06212
Tcm Id
1974646015349
Pub Chem
1037656613770500125765971308193053154335317062
Tcmbank
TCMBANKIN014322TCMBANKIN021232TCMBANKIN023698TCMBANKIN032996TCMBANKIN052515TCMBANKIN052634TCMBANKIN060050
Etcm Ingredient
(5S,6S)-5-isopropenyl-3,6-dimethyl-6-vinyl-5,7-dihydrobenzofuran-4-oneCurzerenoneEpicurzerenoneZedoarone
Itcmdb Generated
ITX-INGREDIENT-27EA9FD0B954ITX-INGREDIENT-46E6F17469CEITX-INGREDIENT-51288BBDE72FITX-INGREDIENT-5EC7354446B8ITX-INGREDIENT-615B0E7902AFITX-INGREDIENT-6758E192D7C4ITX-INGREDIENT-86070B54E373ITX-INGREDIENT-9512526978F4ITX-INGREDIENT-DEA0BB32E812ITX-INGREDIENT-E6C1BC732322
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57246
Jx
2.241772.56542.58447
Jy
2.30352.628862.63508
Bic
0.784360.8011
Cic
0.51499
Phi
2.608542.649683.62645
Sic
0.874
Log D
3.1683.3094.146
Sc 0
17
Sc 1
18
Sc 2
2528
Type
Other ingredients
Alog P
3.1683.3094.146
Chi 0
12.413812.7925
Chi 1
7.90378.07538
Chi 2
7.481997.73268
In Ch I
InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15+/m0/s1InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15-/m0/s1InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15-/m1/s1
Mol Wt
230.3069999999999
Pmi X
108.15995.87896.385497.542397.5629
Cas Id
78964-39-3
Energy
33.634.0234.8743.2952.79
Sc 3 C
106
Sc 3 P
3139
Smiles
C(C([H])([H])[H])(=C([H])[H])[C@@]1([H])C(=O)c2c(oc([H])c2C([H])([H])[H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])=C([H])[H]C([H])([H])=C(C([H])([H])[H])[C@]1([H])C(=O)c(c(C([H])([H])[H])c([H])o2)c2C([H])([H])[C@@]1(C([H])([H])[H])C([H])=C([H])[H]C([H])([H])=C([H])[C@]1(C([H])([H])[H])C([H])([H])c(oc([H])c2C([H])([H])[H])c2C(=C([H])[H])[C@@]1([H])C(C([H])([H])[H])=C([H])[H]C1([H])([H])\C(\C([H])([H])[H])=C([H])/C(=O)[C@]2([H])[C@@]([H])(OC([H])=C2C([H])([H])[H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C1([H])[H]CC1=COC2=C1C(=O)C(C(C2)(C)C=C)C(=C)C[C@]1([H])(C(C([H])([H])[H])=C([H])[H])C(=O)c(c(C([H])([H])[H])c([H])o2)c2C([H])([H])[C@@]1(C([H])([H])[H])C([H])=C([H])[H]
Zagreb
8692
37 Flag
37
Chi 3 C
1.326531.93807
Chi 3 P
5.724376.42692
Chi V 0
10.669910.824610.9687
Chi V 1
5.806235.955666.26451
Chi V 2
5.20045.247225.40821
C Count
15
Kappa 1
13.4321
Kappa 2
4.591835.76
Kappa 3
2.06183.26326
Mol Log P
3.711420000000003
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
68.87770.71572.391
Chi 3 Ch
0
Dipole X
-1.045340.049230.932991.37751.37778
Dipole Y
-1.80925-2.03579-2.03609-2.03638-2.42169
Dipole Z
-0.064950.388460.722210.722661.95883
Iac Mean
1.143541.235341.25322
In Ch Ikey
ZVMJXSJCBLRAPD-DZGCQCFKSA-NZVMJXSJCBLRAPD-UKRRQHHQSA-NZVMJXSJCBLRAPD-ZFWWWQNUSA-N
Is Chiral
0
Ob Score
57.04957.0492579757.04925858.28677158.2867714458.28765.11634268
Suppress
01
Tcm Name
平莪术没药没药;平莪术;睡菜
Admet Bbb
0.3960.410.929
Chi V 3 C
0.822511.306991.35012
Chi V 3 P
3.540893.719763.88074
Es Sum D O
012.22412.546
Es Sum T N
0
E Adj Equ
201.058215.188
E Adj Mag
282.193325.212
Hba Count
12
Hbd Count
0
Iac Total
42.311243.862945.7079
Jurs Rasa
0.855340.881390.881470.916760.93952
Jurs Rncg
0.287110.311560.33311
Jurs Rncs
3.004437.198538.28048
Jurs Rpcg
0.427680.461670.46271
Jurs Rpcs
0.309891.229341.672591.75605
Jurs Rpsa
0.060470.083230.118520.11860.14465
Jurs Sasa
395.694395.935396.498397.016411.058
Jurs Tasa
339.586348.764349.005363.497386.2
Jurs Tpsa
24.857933.00146.9357.4303
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
57.289160.80464.153464.154266.1843
Shadow Xz
38.03138.101939.788941.918547.9994
Shadow Yz
33.245833.280534.253434.401735.115
Shadow Nu
1.678131.840261.853921.854181.91808
Tcm Name2
MO YAO; PING E SHU; SHUI CAIPING E SHU
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/1785.mol2/TCM_database/2003_3d_all/2735.mol2/TCM_database/2003_3d_all/9099.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/没药/Structures/curzerenone.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/没药/Structures/epicurzerenone.mol2
Reference
66, 3093, 4150
Chi V 3 Ch
0
Dipole Mag
1.851122.240872.562062.562323.28547
Es Sum Aa N
0
Es Sum Aa O
05.4845.644
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
05.624
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.902111.970212.3107
Kappa 2 Am
3.725833.763085.00782
Kappa 3 Am
1.591361.611112.75197
Num Hdonors
0
Num Chains
46
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
01
Num Rings7
0
Num Rings8
0
Es Count D O
01
Es Count T N
0
Es Sum Aa Ch
01.6591.819
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
02.4513.395
Es Sum Aas N
0
Es Sum D Ch2
012.3657.828
Es Sum Dds N
0
Es Sum Ds Ch
1.8522.0125.82
Es Sum Dss C
1.012.263.746
Es Sum S Ch3
5.8566.1416.336
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-229.524-229.765-255.482-268.558-279.599
Jurs Dpsa 3
26.342732.519435.683835.695138.1084
Jurs Fnsa 1
0.790020.790150.821750.826660.85258
Jurs Fnsa 2
-0.7978-0.88436-0.88451-0.91988-0.95542
Jurs Fnsa 3
-0.0578-0.07335-0.08117-0.08119-0.0894
Jurs Fpsa 1
0.147410.173330.178240.209840.20997
Jurs Fpsa 2
0.025240.052550.072090.084870.08492
Jurs Fpsa 3
0.005760.006580.008640.00899
Jurs Pnsa 1
312.609312.85326.249338.049339.808
Jurs Pnsa 2
-327.939-349.935-350.205-365.203-378.821
Jurs Pnsa 3
-22.9157-30.1505-32.1229-32.1342-35.4928
Jurs Ppsa 1
58.449370.767271.250283.085
Jurs Ppsa 3
2.368872.615663.426993.56092
Jurs Wnsa 1
123.697123.869129.526134.036139.681
Jurs Wnsa 2
-134.802-138.467-138.659-144.992-150.202
Jurs Wnsa 3
-12.3936-12.7109-12.7231-14.0912-9.08604
Jurs Wpsa 1
23.17528.095729.28832.876232.8963
Jurs Wpsa 3
0.973741.038451.358791.409031.40989
Num Pi Bonds
0
Tcm Name En
MO YAOMyrrh; Zedoary Turmeric; BogbeanZedoary TurmericZedoary Turmeric
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
12.55426.2329.855
Es Count Aa N
0
Es Count Aa O
01
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
01
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.7110.8712.853
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.077-0.1920.253
Es Sum Sss Nh
0
Es Sum Ssss C
-0.042-0.2920
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
0
Admet Alog P98
3.1683.3094.146
Admet Ext Ppb
1.6342.15662.18584
Drug Likeness
0.725
Es Count Aa Ch
01
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
03
Es Count Aas N
0
Es Count D Ch2
023
Es Count Dds N
0
Es Count Ds Ch
13
Es Count Dss C
24
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
1820
Num Ring Bonds
1014
Organic Count
17
Rad Of Gyration
2.196582.262362.272262.339562.33959
Shadow Xyfrac
0.611240.683630.702990.73038
Shadow Xzfrac
0.62060.660020.66140.732470.73408
Shadow Yzfrac
0.651110.675390.676190.677080.73601
Strain Energy
11.267.087.598.439.98
Es Count Ss Ch2
13
Es Count Ss Nh2
0
Es Count Sss Ch
12
Es Count Sss Nh
0
Es Count Ssss C
01
Es Count Ssss N
0
Molecular Mass
228.151230.131232.146
Molecular Sasa
415.506424.727437.857
Num Metal Atoms
0
Num Rings9 Plus
01
Shadow Xlength
10.334410.336310.475110.477110.8621
Shadow Ylength
7.487878.828968.830458.912849.49466
Shadow Zlength
5.462235.574355.574565.902456.24212
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
01
Isomeric Smiles
CC1=COC2=C1C(=O)[C@@H]([C@@](C2)(C)C=C)C(=C)CCC1=COC2=C1C(=O)[C@@H]([C@](C2)(C)C=C)C(=C)CCC1=COC2=C1C(=O)[C@H]([C@](C2)(C)C=C)C(=C)C
Molecular Savol
363.169369.422379.363
Molecule Weight
230.33
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
012
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.50815-4.72139-4.90848
Admet Solubility
-4.375-4.455-5.185
Canonical Smiles
CC1=COC2=C1C(=O)C(C(C2)(C)C=C)C(=C)C
Herb Alias Names
Curzerenone20493-56-54(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, trans-UNII-G4VCU0HQA2G4VCU0HQA2(5R,6R)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, (5R,6R)-rel-DTXSID40174471Zedoarone4(5H)-Benzofuranone, 6,7-dihydro-5?-isopropenyl-3,6?-dimethyl-6-vinyl-
Minimized Energy
25.5926.0127.7932.0342.81
Molecular Weight
228.150230.130232.150
Molecular Volume
201.68204.08210.94
Molecular Weight
228.329230.3230.3 g/mol230.302232.318
Molecule Formula
C15H18O2
Num Macro Chains
0
Molecular Formula
C15H18O2C15H20O2C16H20O
Molecular Formula
C15H18O2C15H20O2C16H20O
Molecular Formula
C15H18O2
Num Rotatable Bonds
2
Num Aromatic Bonds
05
Num Aromatic Rings
01
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1399.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
02
Molecular Polar Sasa
33.390149.521260.2293
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.241-4.4-5.086
Admet Ext Hepatotoxic
-2.11878-2.6512-8.21991
Admet Unknown Alog P98
0
Molecular Surface Area
259.5268.54276.24
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
12
Molecular Polar Surface Area
13.1426.330.21
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.0780.1130.144
Admet Ext Ppb Applicability#Md
10.278212.254213.6527
Fda Maximum Daily Dose (Fdamdd)
0.1050.5210.7350.956
Admet Ext Hepatotoxic#Prediction
01
Admet Ext Cyp2 D6 Applicability#Md
10.995517.8120.5369
Admet Ext Ppb Applicability#Mdpvalue
0.0004720.0517060.823432
Molecular Fractional Polar Surface Area
0.0470.1010.112
Admet Ext Hepatotoxic Applicability#Md
13.748616.08478.787
Admet Ext Cyp2 D6 Applicability#Mdpvalue
00.02232
Admet Ext Hepatotoxic Applicability#Mdpvalue
00.565432
Quantitative Estimate Of Drug Likeness（Qed）
0.5410.5990.677