Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32536
- Core Entity Id
- 39355
- Source Entity Count
- 1
- Preferred Name
- Santalol
- Name En
- Pubchem Id
- 12315259
- Smiles Canonical
- CC(=CCCC1(C2CCC(C2)C1=C)C)CO
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- OJYKYCDSGQGTRJ-INLOORNJSA-N
- Inchi
- InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5+
- Isomeric Smiles
- C/C(=C/CCC1(C2CCC(C2)C1=C)C)/CO
- Cas Id
- Ob Score
- 39.5886
- Mol Logp
- 3.6976
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7160
- Polar Surface Area
- 20.2300
- Molecular Volume
- 208.5400
- Alogp
- 3.6620
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-Santalol E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-santalol e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-santalol e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Santalol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Santalol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Santalol,e-cis,epi-beta-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Santalol,e-cis,epi-beta-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trans-Beta-Santalol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trans-beta-santalol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trans-beta-santalol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trans-santalol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trans-santalol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
santalol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
trans-beta-santalol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
trans-beta-santalol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
trans-santalol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
trans-β-santalol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Β-Santalol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
α-Santalol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
檀香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sandalwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
TAN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-trans-beta-Santalol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-trans-beta-Santalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S-(1alpha, 2alpha(Z), 4alpha))-2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z)-2-Methyl-5-((1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-2-penten-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z)-2-Methyl-5-((1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-2-penten-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z)-2-Methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-2-penten-1-ol #
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z)-2-Methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-2-penten-1-ol #
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z)-2-methyl-5-[(1S, 2R, 4R)-2-methyl-3-methylidenebicyclo[2.2.1]hept-2-yl]pent-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-2-methyl-5-[(1S,2S,4S)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-methyl-5-[(1S,2S,4S)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-.beta.-Santalol
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-.beta.-Santalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-2-methyl-5-[(1S, 2R, 4R)-2-methyl-3-methylene-2-norbornanyl]pent-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-2-methyl-5-[(1S, 2R, 4R)-2-methyl-3-methylene-norbornan-2-yl]pent-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-2-methyl-5-[(1S, 4R, 6R)-6-methyl-5-methylidene-6-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-beta-santalol
Role
alias
Source
TCMBank
Preferred
No
Name
(e)-beta-santalol
Role
alias
Source
HERB_v2
Preferred
No
Name
(e)-beta-santalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-(Z)-Santalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-(Z)-Santalol
Role
alias
Source
HERB_v2
Preferred
No
Name
11031-45-1
Role
alias
Source
HERB_v2
Preferred
No
Name
11031-45-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
1ST40037
Role
alias
Source
itcmdb_public
Preferred
No
Name
1ST40037
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Penten-1-ol, 2-methyl-5-((1S,2R,4R)-2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Penten-1-ol, 2-methyl-5-(2-methyl-3-methylene-2-norbornyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Penten-1-ol, 2-methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-, (1S-(1alpha, 2alpha(Z), 4alpha))-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Penten-1-ol, 2-methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-, [1S-[1.alpha.,2.alpha.(Z),4.alpha.]]-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Penten-1-ol, 2-methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-, [1S-[1.alpha.,2.alpha.(Z),4.alpha.]]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Penten-1-ol, 2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl]-, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Penten-1-ol, 2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl]-, (2Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Penten-1-ol, 2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl]-, (2Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
37172-31-9
Role
alias
Source
TCMBank
Preferred
No
Name
37172-32-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
37172-32-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS024264301
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS024264301
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09720
Role
alias
Source
HERB_v2
Preferred
No
Name
C09720
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10441
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:195979
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:195979
Role
alias
Source
HERB_v2
Preferred
No
Name
OJYKYCDSGQGTRJ-WZUFQYTHSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
OJYKYCDSGQGTRJ-WZUFQYTHSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10980549
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10980549
Role
alias
Source
HERB_v2
Preferred
No
Name
Santalol (Technical Grade)
Role
alias
Source
HERB_v2
Preferred
No
Name
Santalol (Technical Grade)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Santalol, E-cis,epi-.beta.-
Role
alias
Source
HERB_v2
Preferred
No
Name
Santalol, E-cis,epi-.beta.-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Santalol, beta-
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-1DGG9VW8SA
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Santalenol
Role
alias
Source
TCMBank
Preferred
No
Name
beta-santalol
Role
alias
Source
TCMBank
Preferred
No
Name
beta-trans-Santalol
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-trans-Santalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-beta-santalol
Role
alias
Source
TCMBank
Preferred
No
Name
ss-Santalol
Role
alias
Source
HERB_v2
Preferred
No
Name
ss-Santalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-b-Santalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-b-Santalol
Role
alias
Source
HERB_v2
Preferred
No
Name
α-santalol
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.
Beta-Santalol ESantalol,e-cis,epi-beta-Trans-Beta-SantalolTrans-santaloltrans-β-santalolΒ-Santalolα-Santalol檀香TAN XIANGSandalwood(-)-trans-beta-Santalol(1S-(1alpha, 2alpha(Z), 4alpha))-2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol(2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol(2Z)-2-Methyl-5-((1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-2-penten-1-ol(2Z)-2-Methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-2-penten-1-ol #(2Z)-2-methyl-5-[(1S, 2R, 4R)-2-methyl-3-methylidenebicyclo[2.2.1]hept-2-yl]pent-2-en-1-ol(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-ol(E)-2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-en-1-ol(E)-2-methyl-5-[(1S,2S,4S)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol(Z)-.beta.-Santalol(Z)-2-methyl-5-[(1S, 2R, 4R)-2-methyl-3-methylene-2-norbornanyl]pent-2-en-1-ol(Z)-2-methyl-5-[(1S, 2R, 4R)-2-methyl-3-methylene-norbornan-2-yl]pent-2-en-1-ol(Z)-2-methyl-5-[(1S, 4R, 6R)-6-methyl-5-methylidene-6-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol(Z)-beta-santalol(e)-beta-santalol.beta.-(Z)-Santalol11031-45-11ST400372-Penten-1-ol, 2-methyl-5-((1S,2R,4R)-2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-, (2E)-2-Penten-1-ol, 2-methyl-5-(2-methyl-3-methylene-2-norbornyl)-2-Penten-1-ol, 2-methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-, (1S-(1alpha, 2alpha(Z), 4alpha))-2-Penten-1-ol, 2-methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-, [1S-[1.alpha.,2.alpha.(Z),4.alpha.]]-2-Penten-1-ol, 2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl]-, (2E)-2-Penten-1-ol, 2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl]-, (2Z)-37172-31-937172-32-0AKOS024264301C09720CHEBI:10441CHEBI:195979OJYKYCDSGQGTRJ-WZUFQYTHSA-NSCHEMBL10980549Santalol (Technical Grade)Santalol, E-cis,epi-.beta.-Santalol, beta-UNII-1DGG9VW8SAbeta-Santalenolbeta-santalolbeta-trans-Santalolcis-beta-santalolss-Santaloltrans-b-Santalol5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
11031-45-137172-32-0
Herb
HBIN018257HBIN018258HBIN043061HBIN043063HBIN046722HBIN046836
Npass
NPC212657NPC44407
Tcmid
233982397840926
Tcmsp
MOL007243MOL007520
Sym Map
SMIT00261SMIT01732SMIT08935
Tcm Id
12554106253
Pub Chem
12315259137947084528153253687986097064327086450269
Tcmbank
TCMBANKIN002278TCMBANKIN031820TCMBANKIN038747TCMBANKIN058894
Etcm Ingredient
Santaloltrans-beta-santaloltrans-β-santalolα-Santalol
Itcmdb Generated
ITX-INGREDIENT-03AA01DE41C3ITX-INGREDIENT-350E17159C3AITX-INGREDIENT-590092B361F2ITX-INGREDIENT-6C08B31850F6ITX-INGREDIENT-9581A316D19DITX-INGREDIENT-A35A0C08DB31ITX-INGREDIENT-A5ACF01D4607ITX-INGREDIENT-F992BDF35A8D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45281
Jx
1.95247
Jy
1.96518
Bic
0.81282
Cic
0.54718
Phi
3.25103
Sic
0.8632
Log D
3.662
Sc 0
16
Sc 1
17
Sc 2
25
Type
Other ingredients
Alog P
3.662
Chi 0
11.7591
Chi 1
7.57553
Chi 2
6.97019
In Ch I
InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5+InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5+/t13-,14+,15+/m1/s1InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5+/t13-,14-,15+/m0/s1InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-
Mol Wt
220.356
Pmi X
46.9979
Energy
30.19
Sc 3 C
8
Sc 3 P
34
Smiles
CC(=CCCC1(C2CCC(C2)C1=C)C)COO([H])C([H])([H])\C(=C([H])\C([H])([H])C([H])([H])[C@@]1(C(=C([H])[H])[C@]([H])(C([H])([H])C2([H])[H])C([H])([H])[C@@]12[H])C([H])([H])[H])\C([H])([H])[H]
Zagreb
84
37 Flag
37
Chi 3 C
1.45911
Chi 3 P
6.26242
Chi V 0
10.629
Chi V 1
6.53415
Chi V 2
5.89687
C Count
15
Kappa 1
12.4567
Kappa 2
4.70399
Kappa 3
2.20415
Mol Log P
3.697600000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2
Alog P Mr
69.227
Chi 3 Ch
0
Dipole X
-1.62106
Dipole Y
-0.78371
Dipole Z
-0.32549
Iac Mean
1.10586
In Ch Ikey
OJYKYCDSGQGTRJ-BFONTGBQSA-NOJYKYCDSGQGTRJ-MCKJQBSKSA-NOJYKYCDSGQGTRJ-VZUCSPMQSA-NOJYKYCDSGQGTRJ-WZUFQYTHSA-N
Is Chiral
0
Ob Score
39.588586940.17440.1744555640.174456; 35.283365; 40.42685940.4268590240.427
Suppress
01
Tcm Name
檀香
Admet Bbb
0.649
Chi V 3 C
1.22216
Chi V 3 P
4.96592
Es Sum D O
0
Es Sum T N
0
E Adj Equ
192.054
E Adj Mag
282.193
Hba Count
0
Hbd Count
1
Iac Total
44.2347
Jurs Rasa
0.88401
Jurs Rncg
0.36838
Jurs Rncs
17.6039
Jurs Rpcg
1
Jurs Rpcs
38.1611
Jurs Rpsa
0.11598
Jurs Sasa
412.009
Jurs Tasa
364.222
Jurs Tpsa
47.7872
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
57.737
Shadow Xz
51.3769
Shadow Yz
30.77
Shadow Nu
2.00487
Tcm Name2
TAN XIANG
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2007_3d_all/19307.mol2/TCM_database/5.理气药(22-22)/檀香/Structure/trans-beta-santalol.mol2
Reference
6, 658, 5501
Chi V 3 Ch
0
Dipole Mag
1.82974
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
8.962
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.9118
Kappa 2 Am
4.3668
Kappa 3 Am
2.00949
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
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
4.337
Es Sum Dds N
0
Es Sum Ds Ch
2.185
Es Sum Dss C
2.607
Es Sum S Ch3
4.402
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-335.686
Jurs Dpsa 3
39.0577
Jurs Fnsa 1
0.90737
Jurs Fnsa 2
-0.9655
Jurs Fnsa 3
-0.08888
Jurs Fpsa 1
0.09262
Jurs Fpsa 2
0.00591
Jurs Fpsa 3
0.00591
Jurs Pnsa 1
373.848
Jurs Pnsa 2
-397.79
Jurs Pnsa 3
-36.6187
Jurs Ppsa 1
38.1611
Jurs Ppsa 3
2.43896
Jurs Wnsa 1
154.028
Jurs Wnsa 2
-163.893
Jurs Wnsa 3
-15.0872
Jurs Wpsa 1
15.7227
Jurs Wpsa 3
1.00487
Num Pi Bonds
0
Tcm Name En
SandalwoodTAN XIANG
Level1 Name
5.理气药(22-22)
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
6.671
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.699
Es Sum Sss Nh
0
Es Sum Ssss C
0.384
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.662
Admet Ext Ppb
0.557065
Drug Likeness
0.716
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
1
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
24
Num Ring Bonds
8
Organic Count
16
Rad Of Gyration
2.65892
Shadow Xyfrac
0.63418
Shadow Xzfrac
0.61538
Shadow Yzfrac
0.6776
Strain Energy
3.38
Es Count Ss Ch2
6
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
220.183
Molecular Sasa
426.89
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9376
Shadow Ylength
7.0369
Shadow Zlength
6.45307
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
C/C(=C/CCC1(C2CCC(C2)C1=C)C)/COC/C(=C\CCC1(C2CCC(C2)C1=C)C)/COC/C(=C\CC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)/COC/C(=C\CC[C@]1([C@H]2CC[C@@H](C2)C1=C)C)/CO
Molecular Savol
364.436
Molecule Weight
220.39
Num Atom Classes
16
Num Bridge Bonds
8
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.80705
Admet Solubility
-3.745
Canonical Smiles
CC(=CCCC1(C2CCC(C2)C1=C)C)CO
Herb Alias Names
(2Z)-2-Methyl-5-((1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-2-penten-1-ol(E)-2-methyl-5-[(1S,2S,4S)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol(Z)-.beta.-Santalol.beta.-(Z)-Santalol2-Penten-1-ol, 2-methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-, [1S-[1.alpha.,2.alpha.(Z),4.alpha.]]-2-Penten-1-ol, 2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl]-, (2Z)-
Minimized Energy
26.81
Molecular Weight
220.180
Molecular Volume
208.54
Molecular Weight
220.35220.35 g/mol
Molecule Formula
C15H24O
Num Macro Chains
0
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
8309.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.934
Admet Ext Hepatotoxic
-6.98131
Admet Unknown Alog P98
0
Molecular Surface Area
258.21
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.122
Admet Ext Ppb Applicability#Md
10.2056
Fda Maximum Daily Dose (Fdamdd)
0.1310.6140.6890.910
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.56435
Admet Ext Ppb Applicability#Mdpvalue
0.847807
Molecular Fractional Polar Surface Area
0.078
Admet Ext Hepatotoxic Applicability#Md
8.82953
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.561313
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.543793
Quantitative Estimate Of Drug Likeness（Qed）
0.7160.720