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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33576
- Core Entity Id
- 40514
- Source Entity Count
- 1
- Preferred Name
- Solavetivone
- Name En
- Pubchem Id
- 11085279
- Smiles Canonical
- C=C(C)[C@@H]1CC[C@]2(C=CC(=O)C[C@H]2C)C1
- Molecular Formula
- C15H22O
- Molecular Weight
- 218.3400
- Inchikey
- FGCUSSRGQNHZRW-UMVBOHGHSA-N
- Inchi
- InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3/t12-,13-,15-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC(=O)C=C([C@]12CC[C@H](C2)C(=C)C)C
- Cas Id
- 61167-63-3
- Ob Score
- 36.7320
- Mol Logp
- 3.9042
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6100
- Polar Surface Area
- 17.0700
- Molecular Volume
- 184.1900
- Alogp
- 3.3050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Solavetivone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Solavetivone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Solavetivone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Solavetivone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
solavetivone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
香附
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANH FU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Solavetivone
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Solavetivone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,5S)-6,10alpha-Dimethyl-2alpha-isopropenylspiro[4.5]deca-6-ene-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,5S,10R)-2-isopropenyl-6,10-dimethylspiro(4,5)-dec-6-en-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,5S,10R)-2-isopropenyl-6,10-dimethylspiro(4,5)-dec-6-en-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-en-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-en-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,5S,10S)-6,10-DIMETHYL-2-(PROP-1-EN-2-YL)SPIRO[4.5]DEC-6-EN-8-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,5S,6R)-2-isopropenyl-6,10-dimethyl-8-spiro[4.5]dec-9-enone
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,5S,6R)-2-isopropenyl-6,10-dimethyl-spiro[4.5]dec-9-en-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,5S,6R)-6,10-dimethyl-2-prop-1-en-2-yl-spiro[4.5]dec-9-en-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,5S,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,5S,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
180682-45-5
Role
alias
Source
TCMBank
Preferred
No
Name
54878-25-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
54878-25-0
Role
alias
Source
HERB_v2
Preferred
No
Name
61167-63-3
Role
alias
Source
TCMBank
Preferred
No
Name
C09737
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9192
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9192
Role
alias
Source
HERB_v2
Preferred
No
Name
HS8O8A7REZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
HS8O8A7REZ
Role
alias
Source
HERB_v2
Preferred
No
Name
Katahdinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Katahdinone
Role
alias
Source
HERB_v2
Preferred
No
Name
solavetivone
Role
alias
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
香附XIANH FU(-)-Solavetivone(2R,5S)-6,10alpha-Dimethyl-2alpha-isopropenylspiro[4.5]deca-6-ene-8-one(2R,5S,10R)-2-isopropenyl-6,10-dimethylspiro(4,5)-dec-6-en-8-one(2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-en-8-one(2R,5S,10S)-6,10-DIMETHYL-2-(PROP-1-EN-2-YL)SPIRO[4.5]DEC-6-EN-8-ONE(2R,5S,6R)-2-isopropenyl-6,10-dimethyl-8-spiro[4.5]dec-9-enone(2R,5S,6R)-2-isopropenyl-6,10-dimethyl-spiro[4.5]dec-9-en-8-one(2R,5S,6R)-6,10-dimethyl-2-prop-1-en-2-yl-spiro[4.5]dec-9-en-8-one(3R,5S,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one180682-45-554878-25-061167-63-3C09737CHEBI:9192HS8O8A7REZKatahdinone5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
61167-63-3
Herb
HBIN044323
Npass
NPC264752
Tcmid
20054
Tcmsp
MOL008739
Sym Map
SMIT09971SMIT17750
Pub Chem
11085279442399
Tcmbank
TCMBANKIN043498
Etcm Ingredient
Solavetivone
Itcmdb Generated
ITX-INGREDIENT-CBC45221F46E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50689
Jx
2.17385
Jy
2.1916
Bic
0.82555
Cic
0.39999
Phi
2.57435
Sic
0.89761
Log D
3.305
Sc 0
15
Sc 1
16
Sc 2
24
Alog P
3.305
Chi 0
11.052
Chi 1
7.03331
Chi 2
6.88986
In Ch I
InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3/t12-,13-,15-/m1/s1
Mol Wt
218.3399999999999
Pmi X
47.0389
Cas Id
61167-63-3
Energy
113.86
Sc 3 C
8
Sc 3 P
31
Smiles
C1(=O)C([H])=C([H])[C@]2(C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C2([H])[H])[C@]([H])(C([H])([H])[H])C1([H])[H]
Zagreb
80
37 Flag
37
Chi 3 C
1.60258
Chi 3 P
5.56087
Chi V 0
9.75318
Chi V 1
5.90846
Chi V 2
5.42405
C Count
14
Kappa 1
11.4844
Kappa 2
4.10763
Kappa 3
2.09781
Mol Log P
3.904200000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
63.863
Chi 3 Ch
0
Dipole X
1.43761
Dipole Y
3.26261
Dipole Z
-0.22076
Iac Mean
1.13666
In Ch Ikey
FGCUSSRGQNHZRW-UMVBOHGHSA-N
Is Chiral
0
Ob Score
36.73236.7324587936.732459
Suppress
1
Tcm Name
香附
Admet Bbb
0.594
Chi V 3 C
1.16029
Chi V 3 P
4.37157
Es Sum D O
11.324
Es Sum T N
0
E Adj Equ
178.23
E Adj Mag
268.078
Hba Count
1
Hbd Count
0
Iac Total
39.7834
Jurs Rasa
0.86722
Jurs Rncg
0.3444
Jurs Rncs
17.2701
Jurs Rpcg
0.9196
Jurs Rpcs
6.88535
Jurs Rpsa
0.13277
Jurs Sasa
377.654
Jurs Tasa
327.51
Jurs Tpsa
50.1444
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
59.1249
Shadow Xz
41.3884
Shadow Yz
26.3166
Shadow Nu
2.43801
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/5.理气药(22-22)/香附/structure/solavetivone.mol2
Chi V 3 Ch
0
Dipole Mag
3.57213
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
10.6606
Kappa 2 Am
3.62223
Kappa 3 Am
1.79846
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
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
4.064
Es Sum Dds N
0
Es Sum Ds Ch
3.993
Es Sum Dss C
1.607
Es Sum S Ch3
4.355
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-310.51
Jurs Dpsa 3
32.4897
Jurs Fnsa 1
0.9111
Jurs Fnsa 2
-0.77996
Jurs Fnsa 3
-0.08202
Jurs Fpsa 1
0.08889
Jurs Fpsa 2
0.015
Jurs Fpsa 3
0.00401
Jurs Pnsa 1
344.082
Jurs Pnsa 2
-294.552
Jurs Pnsa 3
-30.9737
Jurs Ppsa 1
33.5721
Jurs Ppsa 3
1.51601
Jurs Wnsa 1
129.944
Jurs Wnsa 2
-111.239
Jurs Wnsa 3
-11.6974
Jurs Wpsa 1
12.6786
Jurs Wpsa 3
0.57252
Num Pi Bonds
0
Tcm Name En
XIANH FU
Level1 Name
5.理气药(22-22)
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
4.417
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.184
Es Sum Sss Nh
0
Es Sum Ssss C
0.303
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
3.305
Admet Ext Ppb
0.859361
Drug Likeness
0.61
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
2
Es Count Dss C
2
Es Count S Ch3
2
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
20
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
1.94575
Shadow Xyfrac
0.66947
Shadow Xzfrac
0.70032
Shadow Yzfrac
0.72648
Strain Energy
94.93
Es Count Ss Ch2
4
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
204.151
Molecular Sasa
395.321
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0035
Shadow Ylength
7.35751
Shadow Zlength
4.92346
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1CC(=O)C=C([C@]12CC[C@H](C2)C(=C)C)C
Molecular Savol
341.158
Molecule Weight
218.37
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.38728
Admet Solubility
-4.324
Canonical Smiles
CC1CC(=O)C=C(C12CCC(C2)C(=C)C)C
Herb Alias Names
Katahdinone(-)-Solavetivone54878-25-0HS8O8A7REZCHEBI:9192(3R,5S,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one(2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-en-8-one(2R,5S,10R)-2-isopropenyl-6,10-dimethylspiro(4,5)-dec-6-en-8-one(-)-(2R,5S,10R)-2-isopropenyl-6,10-dimethylspiro[4.5]dec-6-en-8-one
Minimized Energy
18.93
Molecular Weight
218.170
Molecular Volume
184.19
Molecular Weight
204.308
Num Macro Chains
0
Molecular Formula
C15H22O
Molecular Formula
C14H20O
Molecular Formula
C15H22O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
9971.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.815
Admet Ext Hepatotoxic
-6.34382
Admet Unknown Alog P98
0
Molecular Surface Area
234.26
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
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.11
Admet Ext Ppb Applicability#Md
8.6112
Fda Maximum Daily Dose (Fdamdd)
0.548
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.343
Admet Ext Ppb Applicability#Mdpvalue
0.999501
Molecular Fractional Polar Surface Area
0.072
Admet Ext Hepatotoxic Applicability#Md
8.56376
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.069204
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.67535
Quantitative Estimate Of Drug Likeness（Qed）
0.610