Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 8Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 251
- Core Entity Id
- 2492
- Source Entity Count
- 1
- Preferred Name
- Hinesol
- Name En
- Pubchem Id
- 10059437
- Smiles Canonical
- CC1=CCC[C@@H](C)[C@]12CC[C@@H](C(C)(C)O)C2
- Molecular Formula
- C15H26O
- Molecular Weight
- 222.3720
- Inchikey
- ICWHTQRTTHCUHW-GZBFAFLISA-N
- Inchi
- InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15+/m0/s1
- Isomeric Smiles
- C[C@@H]1CCC=C([C@@]12CC[C@H](C2)C(C)(C)O)C
- Cas Id
- 1460-73-7
- Ob Score
- 18.4425
- Mol Logp
- 3.9200
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6670
- Polar Surface Area
- 20.2300
- Molecular Volume
- 213.6800
- Alogp
- 3.6650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-[(2R,5R,6R)-6,10-Dimethylspiro[4.5]Dec-9-En-2-Yl]Propan-2-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-[(2R,5S,6S)-6,10-Dimethylspiro[4.5]Dec-9-En-2-Yl]Propan-2-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-[(2S,5S,6S)-6,10-Dimethylspiro[4.5]Dec-9-En-2-Yl]Propan-2-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-[(3R,5S,6S)-6,10-Dimethylspiro[4.5]Dec-9-En-3-Yl]Propan-2-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Agarospirol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hinesol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-[(2R,5R,6R)-6,10-Dimethylspiro[4.5]Dec-9-En-2-Yl]Propan-2-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-[(2R,5R,6R)-6,10-dimethylspiro[4.5]dec-9-en-2-yl]propan-2-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[(2R,5R,6R)-6,10-dimethylspiro[4.5]dec-9-en-2-yl]propan-2-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-[(2R,5S,6S)-6,10-Dimethylspiro[4.5]Dec-9-En-2-Yl]Propan-2-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-[(2R,5S,6S)-6,10-dimethylspiro[4.5]dec-9-en-2-yl]propan-2-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[(2S,5S,6S)-6,10-Dimethylspiro[4.5]Dec-9-En-2-Yl]Propan-2-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-[(2S,5S,6S)-6,10-dimethylspiro[4.5]dec-9-en-2-yl]propan-2-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[(2r,5r,6r)-6,10-dimethylspiro[4.5]dec-9-en-2-yl]propan-2-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-[(2r,5r,6r)-6,10-dimethylspiro[4.5]dec-9-en-2-yl]propan-2-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-[(2r,5s,6s)-6,10-dimethylspiro[4.5]dec-9-en-2-yl]propan-2-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-[(2r,5s,6s)-6,10-dimethylspiro[4.5]dec-9-en-2-yl]propan-2-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-[(2s,5s,6s)-6,10-dimethylspiro[4.5]dec-9-en-2-yl]propan-2-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-[(2s,5s,6s)-6,10-dimethylspiro[4.5]dec-9-en-2-yl]propan-2-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-[(3R,5S,6S)-6,10-Dimethylspiro[4.5]Dec-9-En-3-Yl]Propan-2-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Agarospirol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Agarospirol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Agarospirol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Agarospirol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hinesol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hinesol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hinesol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hinesol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
agarospirol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
北苍术;苍术;苍术(茅苍术)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI CANG ZHU;CANG ZHU;GUAN CANG ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Atractylodes;Swordlike Atractylodes ;Japanese Atractylodes
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Eaglewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Agarospirol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Hinesol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1460-73-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
1460-73-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2-((3R,5R,6R)-6,10-dimethylspiro(4.5)dec-9-en-3-yl)propan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(6,10-Dimethylspiro[4.5]dec-6-en-2-yl)-2-propanol
Role
alias
Source
TCMBank
Preferred
No
Name
2-(6,10-Dimethylspiro[4.5]dec-6-en-2-yl)-2-propanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(6,10-dimethyl-2-spiro[4.5]dec-9-enyl)propan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(6,10-dimethyl-2-spiro[4.5]dec-9-enyl)propan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(6,10-dimethylspiro[4.5]dec-9-en-3-yl)propan-2-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(6,10-dimethylspiro[4.5]dec-9-en-3-yl)propan-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(2R,5R,6R)-6,10-dimethyl-2-spiro[4.5]dec-9-enyl]propan-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(2R,5S,6S)-6,10-dimethyl-2-spiro[4.5]dec-9-enyl]propan-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(2S,5S,6S)-6,10-dimethyl-2-spiro[4.5]dec-9-enyl]propan-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(3R,5R,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(3R,5S,6S)-6,10-Dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(3R,5S,6S)-6,10-Dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-{6,10-DIMETHYLSPIRO[4.5]DEC-6-EN-2-YL}PROPAN-2-OL
Role
alias
Source
TCMBank
Preferred
No
Name
2-{6,10-DIMETHYLSPIRO[4.5]DEC-6-EN-2-YL}PROPAN-2-OL
Role
alias
Source
SymMap_v2
Preferred
No
Name
23811-08-7
Role
alias
Source
TCMBank
Preferred
No
Name
23811-08-7
Role
alias
Source
HERB_v2
Preferred
No
Name
23811-08-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
23811-08-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2R-(2alpha,5beta)(R*)-isomer of hinesol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2R-(2alpha,5beta)(R*)-isomer of hinesol
Role
alias
Source
HERB_v2
Preferred
No
Name
59331-07-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
59331-07-6
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L6CVK
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L6CVK
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q76LW
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q76LW
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040744479
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040744479
Role
alias
Source
HERB_v2
Preferred
No
Name
Agarospirol
Role
alias
Source
HERB_v2
Preferred
No
Name
Agaruspirol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Agaruspirol
Role
alias
Source
HERB_v2
Preferred
No
Name
Agaruspirol
Role
alias
Source
TCMBank
Preferred
No
Name
Agaruspirol
Role
alias
Source
itcmdb_public
Preferred
No
Name
C16970
Role
alias
Source
itcmdb_public
Preferred
No
Name
C16970
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80833
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80833
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL505813
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL505813
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0018242
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0018242
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK5A9809
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5A9809
Role
alias
Source
SymMap_v2
Preferred
No
Name
HY-N1930
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1930
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hinesol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hinesol
Role
alias
Source
HERB_v2
Preferred
No
Name
ICWHTQRTTHCUHW-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
ICWHTQRTTHCUHW-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-152472
Role
alias
Source
TCMBank
Preferred
No
Name
NSC152472
Role
alias
Source
SymMap_v2
Preferred
No
Name
Spiro(4.5)dec-6-ene-2-methanol, alpha,alpha,6,10-tetramethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(4.5)dec-6-ene-2-methanol, alpha,alpha,6,10-tetramethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha,alpha,6,10-Tetramethylspiro(4.5)dec-6-ene-2-methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha,alpha,6,10-Tetramethylspiro(4.5)dec-6-ene-2-methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
hinesol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-[(2R,5R,6R)-6,10-Dimethylspiro[4.5]Dec-9-En-2-Yl]Propan-2-Ol2-[(2R,5S,6S)-6,10-Dimethylspiro[4.5]Dec-9-En-2-Yl]Propan-2-Ol2-[(2S,5S,6S)-6,10-Dimethylspiro[4.5]Dec-9-En-2-Yl]Propan-2-Ol2-[(3R,5S,6S)-6,10-Dimethylspiro[4.5]Dec-9-En-3-Yl]Propan-2-OlAgarospirol北苍术;苍术;苍术(茅苍术)沉香BEI CANG ZHU;CANG ZHU;GUAN CANG ZHUCHEN XIANGChinese Atractylodes;Swordlike Atractylodes ;Japanese AtractylodesEaglewood(-)-Agarospirol(-)-Hinesol1460-73-72-((3R,5R,6R)-6,10-dimethylspiro(4.5)dec-9-en-3-yl)propan-2-ol2-(6,10-Dimethylspiro[4.5]dec-6-en-2-yl)-2-propanol2-(6,10-dimethyl-2-spiro[4.5]dec-9-enyl)propan-2-ol2-(6,10-dimethylspiro[4.5]dec-9-en-3-yl)propan-2-ol2-[(2R,5R,6R)-6,10-dimethyl-2-spiro[4.5]dec-9-enyl]propan-2-ol2-[(2R,5S,6S)-6,10-dimethyl-2-spiro[4.5]dec-9-enyl]propan-2-ol2-[(2S,5S,6S)-6,10-dimethyl-2-spiro[4.5]dec-9-enyl]propan-2-ol2-[(3R,5R,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol2-{6,10-DIMETHYLSPIRO[4.5]DEC-6-EN-2-YL}PROPAN-2-OL23811-08-72R-(2alpha,5beta)(R*)-isomer of hinesol59331-07-6AC1L6CVKAC1Q76LWAKOS040744479AgaruspirolC16970CHEBI:80833CHEMBL505813CS-0018242CTK5A9809HY-N1930ICWHTQRTTHCUHW-UHFFFAOYSA-NNSC-152472NSC152472Spiro(4.5)dec-6-ene-2-methanol, alpha,alpha,6,10-tetramethyl-alpha,alpha,6,10-Tetramethylspiro(4.5)dec-6-ene-2-methanol
Cross References
Trusted external identifiers retained for this final record.
Cas
1460-73-723811-08-7
Herb
HBIN003762HBIN003763HBIN003773HBIN014823HBIN029394
Npass
NPC135388NPC135648NPC207844NPC284034
Tcmid
7069541
Tcmsp
MOL000058MOL000165MOL006997MOL007538
Sym Map
SMIT00271SMIT01445SMIT02739SMIT02821SMIT08521SMIT20725
Tcm Id
1142211423119811198211983140341403518863211912119224069240702407137197120
Pub Chem
1005943710353528108787611390361431547306051614372167500524721116289964
Tcmbank
TCMBANKIN003239TCMBANKIN004909TCMBANKIN015754TCMBANKIN032355TCMBANKIN046190TCMBANKIN051885TCMBANKIN052073
Etcm Ingredient
2-[(2R,5R,6R)-6,10-dimethylspiro[4.5]dec-9-en-2-yl]propan-2-olAgarospirol
Itcmdb Generated
ITX-INGREDIENT-482B622AFD46ITX-INGREDIENT-77D0403C39D1ITX-INGREDIENT-8750A7650DE2ITX-INGREDIENT-DBAD05457DEBITX-INGREDIENT-F8639A874BE3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.20281
Jx
2.20683
Jy
2.22396
Bic
0.76807
Cic
0.79718
Phi
2.9425
Sic
0.8007
Log D
3.665
Sc 0
16
Sc 1
17
Sc 2
27
Type
Blood ingredientsOther ingredients
Alog P
3.665
Chi 0
11.9747
Chi 1
7.36082
Chi 2
7.7719
In Ch I
InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15+/m0/s1InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m0/s1InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m1/s1
Mol Wt
222.372
Pmi X
67.472467.756168.4549
Cas Id
1460-73-7
Energy
106.78113.66115.99
Sc 3 C
11
Sc 3 P
35
Smiles
C1([H])=C(C([H])([H])[H])[C@@]2(C([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])(O[H])C([H])([H])[H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H]C1([H])=C(C([H])([H])[H])[C@]2(C([H])([H])C([H])([H])[C@]([H])(C(C([H])([H])[H])(O[H])C([H])([H])[H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H]CC1CCC=C(C12CCC(C2)C(C)(C)O)C
Zagreb
88
37 Flag
37
Chi 3 C
2.44298
Chi 3 P
6.04659
Chi V 0
11.2148
Chi V 1
6.75708
Chi V 2
6.61506
C Count
15
Kappa 1
12.4567
Kappa 2
4.03292
Kappa 3
2.07999
Mol Log P
3.920000000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
69.432
Chi 3 Ch
0
Dipole X
-0.72553-0.8994-0.91626
Dipole Y
-0.78673-0.871-0.88114
Dipole Z
-0.23399-0.26094-0.33061
Iac Mean
1.0872
In Ch Ikey
ICWHTQRTTHCUHW-GZBFAFLISA-NICWHTQRTTHCUHW-KCQAQPDRSA-NICWHTQRTTHCUHW-NFAWXSAZSA-N
Is Chiral
0
Ob Score
18.4425088318.44250918.44337.62183737.6218372237.62238.59238.59224138.5922411639.41939.41939939.41939913
Suppress
0
Tcm Name
北苍术;苍术;苍术(茅苍术)沉香
Admet Bbb
0.649
Chi V 3 C
1.73674
Chi V 3 P
5.3275
Es Sum D O
0
Es Sum T N
0
E Adj Equ
200.808
E Adj Mag
310.764
Hba Count
0
Hbd Count
0
Iac Total
45.6625
Jurs Rasa
0.898740.904750.90616
Jurs Rncg
0.39618
Jurs Rncs
14.348114.687715.6216
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.093830.095240.10125
Jurs Sasa
385.945389.218389.401
Jurs Tasa
349.73349.971352.145
Jurs Tpsa
36.215437.072639.4298
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
59.766161.283361.8408
Shadow Xz
42.210942.267642.6664
Shadow Yz
31.368131.737833.949
Shadow Nu
1.858532.048622.07281
Tcm Name2
BEI CANG ZHU;CANG ZHU;GUAN CANG ZHUCHEN XIANG
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/216.mol2/TCM_database/2003_3d_all/3852.mol2/TCM_database/5.理气药(22-22)/沉香/Aquilaria sinensis/Structure/agarospirol.mol2
Reference
13, 55012, 660, 1521, 5501, 5531
Chi V 3 Ch
0
Dipole Mag
1.120091.285651.28583
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
10.184
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1647
Kappa 2 Am
3.87022
Kappa 3 Am
1.97963
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
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
0
Es Sum Dds N
0
Es Sum Ds Ch
2.437
Es Sum Dss C
1.595
Es Sum S Ch3
8.664
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-385.945-389.218-389.401
Jurs Dpsa 3
29.904330.390131.3575
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.98448
Jurs Fnsa 3
-0.07749-0.07808-0.08053
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
385.945389.218389.401
Jurs Pnsa 2
-379.952-383.173-383.354
Jurs Pnsa 3
-29.9043-30.3901-31.3575
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
148.954151.49151.633
Jurs Wnsa 2
-146.641-149.138-149.279
Jurs Wnsa 3
-11.5414-11.8284-12.2106
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Chinese Atractylodes;Swordlike Atractylodes ;Japanese AtractylodesEaglewood
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
6.252
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.278
Es Sum Sss Nh
0
Es Sum Ssss C
-0.08
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.665
Admet Ext Ppb
0.991078
Drug Likeness
0.667
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
1
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
11
Organic Count
16
Rad Of Gyration
1.76021.773891.77741
Shadow Xyfrac
0.643970.649910.6578
Shadow Xzfrac
0.66060.691960.6977
Shadow Yzfrac
0.679840.683550.69767
Strain Energy
88.7395.398.18
Es Count Ss Ch2
5
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
222.198
Molecular Sasa
420.224
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.956111.186511.1984
Shadow Ylength
8.403958.420298.4709
Shadow Zlength
5.402525.460485.89504
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1CCC=C([C@@]12CC[C@H](C2)C(C)(C)O)CC[C@H]1CCC=C([C@]12CC[C@@H](C2)C(C)(C)O)CC[C@H]1CCC=C([C@]12CC[C@H](C2)C(C)(C)O)C
Molecular Savol
356.186
Molecule Weight
222.37222.41
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.83551
Admet Solubility
-4.097
Canonical Smiles
CC1CCC=C(C12CCC(C2)C(C)(C)O)C
Herb Alias Names
Agarospirol1460-73-7(-)-Agarospirol2-[(3R,5R,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-olAgaruspirolalpha,alpha,6,10-Tetramethylspiro(4.5)dec-6-ene-2-methanolSpiro(4.5)dec-6-ene-2-methanol, alpha,alpha,6,10-tetramethyl-2-(6,10-dimethyl-2-spiro[4.5]dec-9-enyl)propan-2-ol2-((3R,5R,6R)-6,10-dimethylspiro(4.5)dec-9-en-3-yl)propan-2-ol2R-(2alpha,5beta)(R*)-isomer of hinesol
Minimized Energy
17.8118.0518.36
Molecular Weight
222.200
Molecular Volume
213.68215.4216.08
Molecular Weight
222.366222.37
Molecule Formula
C15H26O
Num Macro Chains
0
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.264
Admet Ext Hepatotoxic
-4.21614
Admet Unknown Alog P98
0
Molecular Surface Area
270.33
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
0.124
Admet Ext Ppb Applicability#Md
8.29407
Fda Maximum Daily Dose (Fdamdd)
0.0700.193
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.42019
Admet Ext Ppb Applicability#Mdpvalue
0.999917
Molecular Fractional Polar Surface Area
0.074
Admet Ext Hepatotoxic Applicability#Md
8.43998
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.250481
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.731506
Quantitative Estimate Of Drug Likeness（Qed）
0.667