ITCMDBv1
IngredientID 5754

Ledol

C15H26O

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 14Links: 29
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5754
Core Entity Id
9584
Source Entity Count
1
Preferred Name
Ledol
Name En
Pubchem Id
101716
Smiles Canonical
C[C@H]1CC[C@H]2[C@@H]1[C@@H]1[C@H](CC[C@@]2(C)O)C1(C)C
Molecular Formula
C15H26O
Molecular Weight
222.3720
Inchikey
AYXPYQRXGNDJFU-AOWZIMASSA-N
Inchi
InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15-/m0/s1
Isomeric Smiles
CC1CC[C@@H]2[C@@H]1[C@@H]3[C@H](C3(C)C)CC[C@@]2(C)O
Cas Id
577-27-5
Ob Score
16.9550
Mol Logp
3.4657
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
0
Drug Likeness
0.6650
Polar Surface Area
20.2300
Molecular Volume
213.6800
Alogp
3.2020

Names

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

Name
(+)-Ledol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
49070_Fluka
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Globulol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Ledol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-ledol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-ledol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-Globulol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)globulol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)globulol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10-aromadendranol; (1beta,4alpha,5beta,6beta,7beta,10alpha)-form
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10-aromadendranol; (1beta,4alpha,5beta,6beta,7beta,10alpha)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
49070_FLUKA
Role
preferred
Source
TCMBank
Preferred
Yes
Name
49070_Fluka
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
49070_fluka
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
49070_fluka
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Globulol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Globulol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ledol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ledol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
红柴胡;印度马兜铃;缬草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG CHAI HU;YIN DU MA DOU LING;XIE CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Angelica sinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Red Thorowax ;Indian Dutchmanspipe*;Common Valeriana
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Globulol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aR,4R,4aR,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aR,4R,4aR,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1aR,4R,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aR,4R,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1aS,4S,4aR,7S,7aR,7bR)-1,1,4,7-Tetramethyldecahydro-1H-cyclopropa[e]azulen-4-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1aS,4S,4aR,7S,7aR,7bR)-1,1,4,7-Tetramethyldecahydro-1H-cyclopropa[e]azulen-4-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1aS,4S,4aR,7S,7aR,7bR)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa(e)azulen-4-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aS,4S,4aR,7S,7aR,7bR)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S,7S)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(4S,7S)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
Role
alias
Source
TCMBank
Preferred
No
Name
1,1,4,7-Tetramethyldecahydro-1H-cyclopropa[e]azulen-4-ol #
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,1,4,7-Tetramethyldecahydro-1H-cyclopropa[e]azulen-4-ol #
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Cycloprop(e)azulen-4-ol, decahydro-1,1,4,7-tetramethyl-, (1aR-(1aalpha,4alpha,4abeta,7alpha,7abeta,7balpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Cycloprop(e)azulen-4-ol, decahydro-1,1,4,7-tetramethyl-, (1aR-(1aalpha,4alpha,4abeta,7alpha,7abeta,7balpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Cycloprop(e)azulen-4-ol, decahydro-1,1,4,7-tetramethyl-, (1aR-(1aalpha,4alpha,4abeta,7alpha,7abeta,7balpha))-
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Cycloprop[e]azulen-4-ol, decahydro-1,1,4,7-tetramethyl-, (1ar,4R,4as,7R,7as,7bs)-
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Cycloprop[e]azulen-4-ol, decahydro-1,1,4,7-tetramethyl-, (1ar,4R,4as,7R,7as,7bs)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
1H-Cycloprop[e]azulen-4-ol, decahydro-1,1,4,7-tetramethyl-, [1ar-(1a.alpha.,4.alpha.,4a.beta.,7.alpha.,7a.beta.,7b.alpha.)]-
Role
alias
Source
SymMap_v2
Preferred
No
Name
1H-Cycloprop[e]azulen-4-ol, decahydro-1,1,4,7-tetramethyl-, [1ar-(1a.alpha.,4.alpha.,4a.beta.,7.beta.,7a.beta.,7b.alpha.)]-
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Cycloprop[e]azulen-4-ol, decahydro-1,1,4,7-tetramethyl-, [1ar-(1a.alpha.,4.alpha.,4a.beta.,7.beta.,7a.beta.,7b.alpha.)]-
Role
alias
Source
SymMap_v2
Preferred
No
Name
489-41-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
489-41-8
Role
alias
Source
HERB_v2
Preferred
No
Name
577-27-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
577-27-5
Role
alias
Source
TCMBank
Preferred
No
Name
577-27-5
Role
alias
Source
HERB_v2
Preferred
No
Name
99XJ3YS21U
Role
alias
Source
HERB_v2
Preferred
No
Name
99XJ3YS21U
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1O5EIT
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1O5EIT
Role
alias
Source
TCMBank
Preferred
No
Name
AYXPYQRXGNDJFU-JDQINNIXSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
AYXPYQRXGNDJFU-JDQINNIXSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
C09698
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:6401
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6401
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4525000
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4525000
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-54843
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-54843
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40877915
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40877915
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-696-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-696-7
Role
alias
Source
HERB_v2
Preferred
No
Name
G66H9XM0JK
Role
alias
Source
HERB_v2
Preferred
No
Name
G66H9XM0JK
Role
alias
Source
itcmdb_public
Preferred
No
Name
Globulol
Role
alias
Source
HERB_v2
Preferred
No
Name
Ledol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ledol
Role
alias
Source
HERB_v2
Preferred
No
Name
Ledol
Role
alias
Source
TCMBank
Preferred
No
Name
Ledol
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 152470
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-152470
Role
alias
Source
itcmdb_public
Preferred
No
Name
Porschcampho
Role
alias
Source
HERB_v2
Preferred
No
Name
Porschcampho
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2196676
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2196676
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-99XJ3YS21U
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-99XJ3YS21U
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-G66H9XM0JK
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-G66H9XM0JK
Role
alias
Source
itcmdb_public
Preferred
No
Name
d-Ledol
Role
alias
Source
TCMBank
Preferred
No
Name
d-Ledol
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Ledol
Role
alias
Source
SymMap_v2
Preferred
No
Name
d-Ledol
Role
alias
Source
itcmdb_public
Preferred
No
Name
globulol
Role
alias
Source
TCMBank
Preferred
No
Name
ledum camphor
Role
alias
Source
HERB_v2
Preferred
No
Name
ledum camphor
Role
alias
Source
itcmdb_public
Preferred
No
Name
viridiflorol
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Ledol49070_FlukaGlobulol(-)-Globulol(-)globulol10-aromadendranol; (1beta,4alpha,5beta,6beta,7beta,10alpha)-form当归红柴胡;印度马兜铃;缬草HONG CHAI HU;YIN DU MA DOU LING;XIE CAOAngelica sinensisRed Thorowax ;Indian Dutchmanspipe*;Common Valeriana(1aR,4R,4aR,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol(1aR,4R,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol(1aS,4S,4aR,7S,7aR,7bR)-1,1,4,7-Tetramethyldecahydro-1H-cyclopropa[e]azulen-4-ol(1aS,4S,4aR,7S,7aR,7bR)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa(e)azulen-4-ol(1aS,4S,4aR,7S,7aR,7bR)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol(4S,7S)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol1,1,4,7-Tetramethyldecahydro-1H-cyclopropa[e]azulen-4-ol #1H-Cycloprop(e)azulen-4-ol, decahydro-1,1,4,7-tetramethyl-, (1aR-(1aalpha,4alpha,4abeta,7alpha,7abeta,7balpha))-1H-Cycloprop[e]azulen-4-ol, decahydro-1,1,4,7-tetramethyl-, (1ar,4R,4as,7R,7as,7bs)-1H-Cycloprop[e]azulen-4-ol, decahydro-1,1,4,7-tetramethyl-, [1ar-(1a.alpha.,4.alpha.,4a.beta.,7.alpha.,7a.beta.,7b.alpha.)]-1H-Cycloprop[e]azulen-4-ol, decahydro-1,1,4,7-tetramethyl-, [1ar-(1a.alpha.,4.alpha.,4a.beta.,7.beta.,7a.beta.,7b.alpha.)]-489-41-8577-27-599XJ3YS21UAC1O5EITAYXPYQRXGNDJFU-JDQINNIXSA-NC09698CHEBI:6401CHEMBL4525000DA-54843DTXSID40877915EINECS 207-696-7G66H9XM0JKNSC 152470NSC-152470PorschcamphoSCHEMBL2196676UNII-99XJ3YS21UUNII-G66H9XM0JKd-Ledolledum camphorviridiflorol13.补虚药(60-62)tonifying and replenishing medicinal3.补血药 (6-7)blood-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
489-41-8577-27-5
Herb
HBIN000058HBIN010150HBIN027970HBIN027971HBIN032849HBIN032850
Npass
NPC152964NPC289120NPC9424NPC95969
Tcmid
1259929776
Tcmsp
MOL001388MOL001390MOL004419MOL004677MOL012340
Sym Map
SMIT00567SMIT03824SMIT03825SMIT06343
Tcm Id
3041397694379839
Pub Chem
10171611074994123049791230498012304985138114298222973242494435164325619174659792812
Tcmbank
TCMBANKIN019741TCMBANKIN020195TCMBANKIN022684TCMBANKIN033060TCMBANKIN040702TCMBANKIN056344
Etcm Ingredient
(-)-GlobulolLedol
Itcmdb Generated
ITX-INGREDIENT-617D59855264ITX-INGREDIENT-D8C296A78631ITX-INGREDIENT-EC0449775DC7

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.07781
Jx
1.92962
Jy
1.94529
Bic
0.73809
Cic
0.92218
Phi
2.10505
Sic
0.76945
Log D
3.202
Sc 0
16
Sc 1
18
Sc 2
31
Type
Other ingredients
Alog P
3.202
Chi 0
11.7152
Chi 1
7.355
Chi 2
8.21937
In Ch I
InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15-/m0/s1InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15-/m1/s1InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15-/m1/s1InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9?,10-,11-,12-,13+,15-/m1/s1
Mol Wt
222.3719999999999
Pmi X
108.48696.2391
Cas Id
577-27-5
Energy
108.35111.13
Sc 3 C
13
Sc 3 P
42
Smiles
C1([H])([H])[C@]([H])([C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C2(C([H])([H])[H])C([H])([H])[H])[C@]23[H])[C@@]3([H])[C@@]([H])(C([H])([H])[H])C1([H])[H]CC1CCC2C1C3C(C3(C)C)CCC2(C)O[C@@]1(C([H])([H])[H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C2(C([H])([H])[H])C([H])([H])[H])[C@]2([H])[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]13[H]
Zagreb
98
37 Flag
37
Chi 3 C
2.6399
Chi 3 P
6.54529
Chi V 0
11.1624
Chi V 1
7.07861
Chi V 2
7.58796
C Count
15
Kappa 1
11.1111
Kappa 2
3.05931
Kappa 3
1.44444
Mol Log P
3.465700000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
1
S Count
0
Version
v1,v2
Alog P Mr
66.598
Chi 3 Ch
0.16666
Dipole X
-0.719720.77588
Dipole Y
0.081830.48081
Dipole Z
-0.08401-0.36439
Iac Mean
1.0872
In Ch Ikey
AYXPYQRXGNDJFU-AOWZIMASSA-NAYXPYQRXGNDJFU-AQEIEYEASA-NAYXPYQRXGNDJFU-HDDDLLTESA-NAYXPYQRXGNDJFU-QTPLKFIXSA-N
Is Chiral
0
Ob Score
16.95516.9554765316.95547719.94481419.9448144319.94582.77582.77515482.7751544985.51257885.5125780885.513
Suppress
0
Tcm Name
当归红柴胡;印度马兜铃;缬草
Admet Bbb
0.506
Chi V 3 C
2.17204
Chi V 3 P
6.20213
Es Sum D O
0
Es Sum T N
0
E Adj Equ
228.194
E Adj Mag
369.16
Hba Count
0
Hbd Count
0
Iac Total
45.6625
Jurs Rasa
0.900660.92991
Jurs Rncg
0.41281
Jurs Rncs
10.88115.8349
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.070080.09933
Jurs Sasa
376.088386.156
Jurs Tasa
347.798349.73
Jurs Tpsa
26.357938.3583
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
55.079855.5418
Shadow Xz
42.102543.6154
Shadow Yz
34.160935.2365
Shadow Nu
1.612091.71896
Tcm Name2
HONG CHAI HU;YIN DU MA DOU LING;XIE CAO
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/当归/structure/3D/Globulol.mol2/TCM_database/2003_3d_all/4843.mol2
Reference
2;2, 1521
Chi V 3 Ch
0.16666
Dipole Mag
0.72920.98283
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
10.65
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.0735
Kappa 2 Am
3.04158
Kappa 3 Am
1.43451
Num Hdonors
1
Num Chains
5
Num Rings3
1
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
1
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
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
9.409
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-376.088-386.156
Jurs Dpsa 3
26.638731.6875
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.9441
Jurs Fnsa 3
-0.07084-0.08206
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
376.088386.156
Jurs Pnsa 2
-355.062-364.567
Jurs Pnsa 3
-26.6387-31.6875
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
141.442149.117
Jurs Wnsa 2
-133.534-140.78
Jurs Wnsa 3
-10.0185-12.2363
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Angelica sinensisRed Thorowax ;Indian Dutchmanspipe*;Common Valeriana
Level1 Name
13.补虚药(60-62)
Level2 Name
3.补血药 (6-7)
Admet Psa 2 D
20.815
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.887
Es Sum Ss Nh2
0
Es Sum Sss Ch
4.026
Es Sum Sss Nh
0
Es Sum Ssss C
0.191
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.202
Admet Ext Ppb
-1.02757
Drug Likeness
0.665
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
0
Es Count Dss C
0
Es Count S Ch3
4
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
26
Num Ring Bonds
13
Organic Count
16
Rad Of Gyration
1.796861.8379
Shadow Xyfrac
0.630570.65253
Shadow Xzfrac
0.702810.7183
Shadow Yzfrac
0.666660.67296
Strain Energy
15.78.2
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
222.198
Molecular Sasa
391.036
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.002210.0377
Shadow Ylength
8.439128.77511
Shadow Zlength
5.839396.20444
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
blood-tonifying medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1CC[C@@H]2[C@@H]1[C@@H]3[C@H](C3(C)C)CC[C@@]2(C)OC[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@@]2(C)OC[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@@]2(C)OC[C@H]1CC[C@@H]2[C@H]1[C@@H]3[C@@H](C3(C)C)CC[C@]2(C)O
Molecular Savol
329.807
Molecule Weight
222.41
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.95487
Admet Solubility
-4.007
Canonical Smiles
CC1CCC2C1C3C(C3(C)C)CCC2(C)O
Minimized Energy
100.1595.43
Molecular Weight
222.200
Molecular Volume
213.68
Molecular Weight
222.366222.37222.37 g/mol
Molecule Formula
C15H26O
Num Macro Chains
0
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.598
Admet Ext Hepatotoxic
-1.78694
Admet Unknown Alog P98
0
Molecular Surface Area
251.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.133
Admet Ext Ppb Applicability#Md
6.73476
Fda Maximum Daily Dose (Fdamdd)
0.0170.028
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.98967
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.08
Admet Ext Hepatotoxic Applicability#Md
7.33078
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.118699
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.983768
Quantitative Estimate Of Drug Likeness（Qed）
0.665