Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 10Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42184
- Core Entity Id
- 85195
- Source Entity Count
- 1
- Preferred Name
- 80-57-9
- Name En
- Pubchem Id
- 29025
- Smiles Canonical
- CC1=CC(=O)C2CC1C2(C)C
- Molecular Formula
- C10H14O
- Molecular Weight
- 150.2210
- Inchikey
- DCSCXTJOXBUFGB-JGVFFNPUSA-N
- Inchi
- InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3
- Isomeric Smiles
- CC1=CC(=O)C2CC1C2(C)C
- Cas Id
- 80-57-9
- Ob Score
- 50.6310
- Mol Logp
- 2.1777
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5170
- Polar Surface Area
- 17.0700
- Molecular Volume
- 137.1900
- Alogp
- 2.0820
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
80-57-9
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
L-Verbenone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Verbenone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
80-57-9
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
80-57-9
Role
preferred
Source
TCMBank
Preferred
Yes
Name
80-57-9
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
80-57-9
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L(-)-verbenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L-Verbenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-verbenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-verbenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Verbenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Verbenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Verbenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Verbenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Verbenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
l-Verbenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
三叶马鞭草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN YE MA BIAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Trifoliolate Verbena*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-2-Pinen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-2-Pinen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Verbenone
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-cis-verbenone
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-cis-verbenone
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,5R)-2,7,7-trimethyl-4-bicyclo[3.1.1]hept-2-enone
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,5R)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1S)-(-)-Verbenone
Role
alias
Source
TCMBank
Preferred
No
Name
(1S)-(-)-Verbenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S)-(-)-Verbenone
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S)-(-)-Verbenone
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1S)-(-)-Verbenone, 94%
Role
alias
Source
TCMBank
Preferred
No
Name
(1S)-(-)-Verbenone, 94%
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1S)-(-)-Verbenone, >=93%
Role
alias
Source
TCMBank
Preferred
No
Name
(1S)-(-)-Verbenone, >=93%
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1S)-(-)-Verbenone, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
(1S)-(-)-Verbenone, analytical standard
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-en-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-en-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,5S)-2,7,7-trimethyl-4-bicyclo[3.1.1]hept-2-enone
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,5S)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,5S)-2-Pinen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,5S)-2-Pinen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1S,5S)-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,5S)-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,5S)-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,5S)-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-(-)-Verbenone
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(-)-Verbenone
Role
alias
Source
SymMap_v2
Preferred
No
Name
1196-01-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
1196-01-6
Role
alias
Source
TCMBank
Preferred
No
Name
1196-01-6
Role
alias
Source
HERB_v2
Preferred
No
Name
1196-01-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Pinen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pinen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2XP0J7754U
Role
alias
Source
SymMap_v2
Preferred
No
Name
2XP0J7754U
Role
alias
Source
TCMBank
Preferred
No
Name
4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
80-57-9
Role
alias
Source
HERB_v2
Preferred
No
Name
80-57-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
80-57-9
Role
alias
Source
TCMBank
Preferred
No
Name
80-57-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1Q2HAM
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q2HAM
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-23127
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-23128
Role
alias
Source
SymMap_v2
Preferred
No
Name
AI3-23128
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS028108922
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS028108922
Role
alias
Source
SymMap_v2
Preferred
No
Name
BB_NC-0220
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-0220
Role
alias
Source
SymMap_v2
Preferred
No
Name
Bicyclo(3.1.1)hept-3-en-2-one, 4,6,6-trimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1S,5S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1S,5S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1S,5S)-
Role
alias
Source
TCMBank
Preferred
No
Name
Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1S,5S)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
CAS-1196-01-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
CAS-1196-01-6
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:78316
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:78316
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2426701
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL2426701
Role
alias
Source
TCMBank
Preferred
No
Name
DCSCXTJOXBUFGB-JGVFFNPUSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
DCSCXTJOXBUFGB-JGVFFNPUSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_15620
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_CID_15620
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_35620
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_GSID_35620
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_79265
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_RID_79265
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID9035620
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID9035620
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-292-4
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 214-807-2
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 214-807-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
EPA Pesticide Chemical Code 128986
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H
Role
alias
Source
TCMBank
Preferred
No
Name
J-004159
Role
alias
Source
TCMBank
Preferred
No
Name
J-004159
Role
alias
Source
SymMap_v2
Preferred
No
Name
L(-)-Verbenone
Role
alias
Source
TCMBank
Preferred
No
Name
Laevo-verbenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Laevo-verbenone
Role
alias
Source
HERB_v2
Preferred
No
Name
Levoverbenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Levoverbenone
Role
alias
Source
HERB_v2
Preferred
No
Name
Levoverbenone
Role
alias
Source
SymMap_v2
Preferred
No
Name
Levoverbenone
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-8950557153
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-8950557153
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00001343
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00001343
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-000-146-079
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-000-146-079
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142604-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00255438-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00255438-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NE11139
Role
alias
Source
TCMBank
Preferred
No
Name
NE11139
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 6831
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 6831
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC6832
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC6832
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pin-2-en-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
Pin-2-en-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pin-2-en-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
Pin-2-en-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21046
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL21046
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST069322
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST069322
Role
alias
Source
HERB_v2
Preferred
No
Name
Tox21_301431
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_301431
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-2XP0J7754U
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-2XP0J7754U
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-IFV46DXC6U component DCSCXTJOXBUFGB-JGVFFNPUSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-IFV46DXC6U component DCSCXTJOXBUFGB-JGVFFNPUSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
VERBENONE
Role
alias
Source
TCMBank
Preferred
No
Name
VERBENONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
VERBENONE
Role
alias
Source
HERB_v2
Preferred
No
Name
VERBENONE,(L)
Role
alias
Source
TCMBank
Preferred
No
Name
Verbenone, (L)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Verbenone, (d)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Verbenone, (d)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Verbinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Verbinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Z2492395588
Role
alias
Source
SymMap_v2
Preferred
No
Name
Z2492395588
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00967600
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00967601
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC967601
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC967601
Role
alias
Source
TCMBank
Preferred
No
Name
d-Verbenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
d-Verbenone
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-Verbenone
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-Verbenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-Verbenone
Role
alias
Source
SymMap_v2
Preferred
No
Name
l-verbenoe
Role
alias
Source
SymMap_v2
Preferred
No
Name
l-verbenoe
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
L-VerbenoneVerbenoneL(-)-verbenone三叶马鞭草SAN YE MA BIAN CAOTrifoliolate Verbena*(-)-2-Pinen-4-one(-)-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one(-)-Verbenone(-)-cis-verbenone(1R,5R)-2,7,7-trimethyl-4-bicyclo[3.1.1]hept-2-enone(1R,5R)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-4-one(1S)-(-)-Verbenone(1S)-(-)-Verbenone, 94%(1S)-(-)-Verbenone, >=93%(1S)-(-)-Verbenone, analytical standard(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-en-4-one(1S,5S)-2,7,7-trimethyl-4-bicyclo[3.1.1]hept-2-enone(1S,5S)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-4-one(1S,5S)-2-Pinen-4-one(1S,5S)-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one(S)-(-)-Verbenone1196-01-62-Pinen-4-one2XP0J7754U4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-oneAC1Q2HAMAI3-23127AI3-23128AKOS028108922BB_NC-0220Bicyclo(3.1.1)hept-3-en-2-one, 4,6,6-trimethyl-Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1S,5S)-CAS-1196-01-6CHEBI:78316CHEMBL2426701DCSCXTJOXBUFGB-JGVFFNPUSA-NDSSTox_CID_15620DSSTox_GSID_35620DSSTox_RID_79265DTXSID9035620EINECS 201-292-4EINECS 214-807-2EPA Pesticide Chemical Code 128986InChI=1/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3HJ-004159Laevo-verbenoneLevoverbenoneMCULE-8950557153MFCD00001343MolPort-000-146-079NCGC00142604-01NCGC00255438-01NE11139NSC 6831NSC6832Pin-2-en-4-oneSCHEMBL21046ST069322Tox21_301431UNII-2XP0J7754UUNII-IFV46DXC6U component DCSCXTJOXBUFGB-JGVFFNPUSA-NVERBENONE,(L)Verbenone, (L)-Verbenone, (d)-VerbinoneZ2492395588ZINC00967600ZINC00967601ZINC967601d-Verbenonedl-Verbenonel-verbenoe
Cross References
Trusted external identifiers retained for this final record.
Cas
1196-01-680-57-9
Herb
HBIN013503HBIN033895HBIN047828
Npass
NPC170799NPC308108
Tcmid
22383
Tcmsp
MOL001129MOL001273
Sym Map
SMIT01657SMIT03598SMIT03720
Tcm Id
15054150551505621024198
Pub Chem
2902565724697362892874
Tcmbank
TCMBANKIN007072TCMBANKIN025993TCMBANKIN040372TCMBANKIN057533
Drug Bank
DB13391
Etcm Ingredient
L(-)-verbenoneVerbenonel-Verbenone
Itcmdb Generated
ITX-INGREDIENT-17E78B9DE8CCITX-INGREDIENT-81674D73F20DITX-INGREDIENT-C1A5997BADD9ITX-INGREDIENT-C9D73AD92FE4
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84535
Jx
2.39281
Jy
2.42346
Bic
0.74733
Cic
0.61408
Phi
1.13709
Sic
0.82249
Log D
2.082
Sc 0
11
Sc 1
12
Sc 2
20
Type
Other ingredients
Alog P
2.082
Chi 0
8.22361
Chi 1
5.03171
Chi 2
5.46032
In Ch I
InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m0/s1
Mol Wt
150.221
Pmi X
46.896353.0343
Cas Id
80-57-9
Energy
108.534.47
Sc 3 C
8
Sc 3 P
28
Smiles
CC1=CC(=O)C2CC1C2(C)C[C@]12([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C(=O)C([H])=C1C([H])([H])[H])C2([H])[H]
Zagreb
64
37 Flag
37
Chi 3 C
1.61779
Chi 3 P
4.53652
Chi V 0
7.3474
Chi V 1
4.25267
Chi V 2
4.45296
C Count
10
Kappa 1
7.63888
Kappa 2
2.025
Kappa 3
0.81632
Mol Log P
2.1777
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
45.441
Chi 3 Ch
0
Dipole X
-0.03634-0.12784
Dipole Y
0.454320.64775
Dipole Z
-0.27304-0.46756
Iac Mean
1.18296
In Ch Ikey
DCSCXTJOXBUFGB-JGVFFNPUSA-NDCSCXTJOXBUFGB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
50.63150.63140750.6314074450.6605616150.66056250.661
Suppress
0
Tcm Name
三叶马鞭草
Admet Bbb
0.216
Chi V 3 C
1.34951
Chi V 3 P
3.53063
Es Sum D O
11.381
Es Sum T N
0
E Adj Equ
122.746
E Adj Mag
212.877
Hba Count
1
Hbd Count
0
Iac Total
29.5741
Jurs Rasa
0.841070.84316
Jurs Rncg
0.48411
Jurs Rncs
22.823523.4459
Jurs Rpcg
0.85021
Jurs Rpcs
2.053482.25882
Jurs Rpsa
0.156830.15892
Jurs Sasa
296.641308.795
Jurs Tasa
249.497260.365
Jurs Tpsa
47.144348.4301
Num Atoms
11
Num Bonds
12
Num Rings
3
Shadow Xy
36.565438.5491
Shadow Xz
31.372332.0694
Shadow Yz
26.90732.1659
Shadow Nu
1.167821.24392
Tcm Name2
SAN YE MA BIAN CAO
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/8831.mol2/TCM_database/5.理气药(22-22)/香附/structure/verbenone.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.664350.70388
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.08041
Kappa 2 Am
1.76656
Kappa 3 Am
0.68771
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
1
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
0
Es Sum Dds N
0
Es Sum Ds Ch
1.837
Es Sum Dss C
1.65
Es Sum S Ch3
6.5
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-269.59-271.6
Jurs Dpsa 3
24.478725.9483
Jurs Fnsa 1
0.939770.9544
Jurs Fnsa 2
-0.57167-0.58057
Jurs Fnsa 3
-0.08018-0.08123
Jurs Fpsa 1
0.045590.06022
Jurs Fpsa 2
0.008510.01124
Jurs Fpsa 3
0.002340.00281
Jurs Pnsa 1
283.115290.198
Jurs Pnsa 2
-172.221-176.529
Jurs Pnsa 3
-23.7843-25.0804
Jurs Ppsa 1
13.525518.5975
Jurs Ppsa 3
0.694390.8679
Jurs Wnsa 1
83.983689.6117
Jurs Wnsa 2
-51.0877-54.5113
Jurs Wnsa 3
-7.0554-7.74472
Jurs Wpsa 1
4.01225.74282
Jurs Wpsa 3
0.205980.268
Num Pi Bonds
0
Tcm Name En
Trifoliolate Verbena*
Admet Psa 2 D
17.3
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.105
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.015
Es Sum Sss Nh
0
Es Sum Ssss C
0.259
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
2.082
Admet Ext Ppb
-1.14345
Drug Likeness
0.517
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
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
1
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
8
Organic Count
11
Rad Of Gyration
1.313791.48588
Shadow Xyfrac
0.614020.69621
Shadow Xzfrac
0.583570.625
Shadow Yzfrac
0.581880.63728
Strain Energy
2.392.85
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
150.104
Molecular Sasa
303.63
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.813757.9892
Shadow Ylength
6.573938.03468
Shadow Zlength
6.422556.88005
Admet Bbb Level
1
Isomeric Smiles
CC1=CC(=O)C2CC1C2(C)CCC1=CC(=O)[C@H]2C[C@@H]1C2(C)C
Molecular Savol
262.405
Molecule Weight
150.22150.24
Num Atom Classes
10
Num Bridge Bonds
8
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.77349
Admet Solubility
-3.098
Canonical Smiles
CC1=CC(=O)C2CC1C2(C)C
Herb Alias Names
VERBENONE4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one2-Pinen-4-onedl-Verbenoned-VerbenoneNSC6832ST069322VerbinoneVerbenone, (d)-
Minimized Energy
106.1131.62
Molecular Weight
150.100
Molecular Volume
137.19139.25
Molecular Weight
150.218150.22
Molecule Formula
C10H14O
Num Macro Chains
0
Molecular Formula
C10H14O
Molecular Formula
C10H14O
Molecular Formula
C10H14O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.944
Admet Ext Hepatotoxic
-4.1541
Admet Unknown Alog P98
0
Molecular Surface Area
172.81
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.143
Admet Ext Ppb Applicability#Md
9.48164
Fda Maximum Daily Dose (Fdamdd)
0.207
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.72869
Admet Ext Ppb Applicability#Mdpvalue
0.978872
Molecular Fractional Polar Surface Area
0.098
Admet Ext Hepatotoxic Applicability#Md
9.26227
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.170457
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.330418
Quantitative Estimate Of Drug Likeness（Qed）
0.484