ITCMDBv1
IngredientID 18161

Spathulenol

C15H24O

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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: 12Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18161
Core Entity Id
23363
Source Entity Count
1
Preferred Name
Spathulenol
Name En
Pubchem Id
13854255
Smiles Canonical
C=C1CC[C@H]2[C@@H]([C@H]3[C@@H]1CC[C@@]3(C)O)C2(C)C
Molecular Formula
C15H24O
Molecular Weight
220.3560
Inchikey
FRMCCTDTYSRUBE-BGPZULBFSA-N
Inchi
InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3
Isomeric Smiles
CC1(C2C1C3C(CCC3(C)O)C(=C)CC2)C
Cas Id
6750-60-3
Ob Score
25.8178
Mol Logp
3.3858
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
0
Drug Likeness
0.6200
Polar Surface Area
20.2300
Molecular Volume
211.2800
Alogp
3.0060

Names

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

Name
(+)Spathulenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(?)-Ent-Spathulenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-ent-Spathulenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-spathulenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-spathulenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-spathulenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-Ent-Spathulenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(?)-ent-spathulenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-ent-spathulenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(−)-ent-Spathulenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1H-Cycloprop(E)Azulen-7-Ol, Decahydro-1,1,7-Trimethyl-4-Methylene-, (1Ar-(1Aalpha,4Aalpha,7Beta,7Abeta,7Balpha))-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1H-Cycloprop(e)azulen-7-ol, decahydro-1,1,7-trimethyl-4-methylene-, (1aR-(1aalpha,4aalpha,7beta,7abeta,7balpha))-
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1h-cycloprop(e)azulen-7-ol,decahydro-1,1,7-trimethyl-4-methylene-,(1ar-(1aalpha,4aalpha,7beta,7abeta,7balpha))-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1h-cycloprop(e)azulen-7-ol,decahydro-1,1,7-trimethyl-4-methylene-,(1ar-(1aalpha,4aalpha,7beta,7abeta,7balpha))-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spathulenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spathulenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
款冬花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
白朮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
花椒; 当归; 鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
青蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
黄蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia scoparia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HUANG HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
KUAN DONG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Artemisia annua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Atractylodes macrocephala Koidz.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Common Coltsfoot
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pricklyash peel; Angelica sinensis; Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Virgate Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Spathulenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Ent-spathulenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aS,4aS,7R,7aS,7bS)-1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aS,4aS,7R,7aS,7bS)-1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(7S)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(7S)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-Spathulenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-7-ol #
Role
alias
Source
HERB_v2
Preferred
No
Name
1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-7-ol #
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-CYCLOPROP(E)AZULEN-7-OL, DECAHYDRO-1,1,7-TRIMETHYL-4-METHYLENE-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-CYCLOPROP(E)AZULEN-7-OL, DECAHYDRO-1,1,7-TRIMETHYL-4-METHYLENE-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Cycloprop[e]azulen-7-ol, decahydro-1,1,7-trimethyl-4-methylene-, *1aS-(1a.alpha.,4a.alpha.,7.beta.
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Cycloprop[e]azulen-7-ol, decahydro-1,1,7-trimethyl-4-methylene-, *1aS-(1a.alpha.,4a.alpha.,7.beta.
Role
alias
Source
itcmdb_public
Preferred
No
Name
6750-60-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6750-60-3
Role
alias
Source
HERB_v2
Preferred
No
Name
77171-55-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
77171-55-2
Role
alias
Source
HERB_v2
Preferred
No
Name
7XV9L96SJJ
Role
alias
Source
HERB_v2
Preferred
No
Name
7XV9L96SJJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132824
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132824
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67836
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67836
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40863939
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40863939
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ent-Spathulenol
Role
alias
Source
HERB_v2
Preferred
No
Name
FRMCCTDTYSRUBE-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
FRMCCTDTYSRUBE-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3847321
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3847321
Role
alias
Source
HERB_v2
Preferred
No
Name
Spathulenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Spatulenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Spatulenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
TZZ5I978VX
Role
alias
Source
HERB_v2
Preferred
No
Name
TZZ5I978VX
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-7XV9L96SJJ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7XV9L96SJJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-TZZ5I978VX
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-TZZ5I978VX
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC33961943
Role
alias
Source
SymMap_v2
Preferred
No
Name
beta-Spathulenol
Role
alias
Source
HERB_v2
Preferred
No
Name
espatulenol
Role
alias
Source
HERB_v2
Preferred
No
Name
espatulenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
spathulenol,(+)-spathulenol,espatulenol
Role
alias
Source
HERB_v2
Preferred
No
Name
spathulenol,(+)-spathulenol,espatulenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
17.温里药(11-13); 13.补虚药(60-62); 2.清热药(64-64);
Role
level1_name
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)Spathulenol(?)-Ent-Spathulenol(-)-ent-Spathulenol(-)-spathulenol(−)-ent-Spathulenol1H-Cycloprop(E)Azulen-7-Ol, Decahydro-1,1,7-Trimethyl-4-Methylene-, (1Ar-(1Aalpha,4Aalpha,7Beta,7Abeta,7Balpha))-1h-cycloprop(e)azulen-7-ol,decahydro-1,1,7-trimethyl-4-methylene-,(1ar-(1aalpha,4aalpha,7beta,7abeta,7balpha))-川芎款冬花白朮花椒; 当归; 鱼腥草青蒿黄蒿Artemisia scopariaHUANG HAOKUAN DONG HUAZanthoxylum schinifoliumArtemisia annuaAtractylodes macrocephala Koidz.CHUAN XIONGCommon ColtsfootPricklyash peel; Angelica sinensis; Houttuynia cordataVirgate Wormwood(+)-Spathulenol(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol(1aS,4aS,7R,7aS,7bS)-1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-7-ol(7S)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol.beta.-Spathulenol1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-7-ol #1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol1H-CYCLOPROP(E)AZULEN-7-OL, DECAHYDRO-1,1,7-TRIMETHYL-4-METHYLENE-1H-Cycloprop[e]azulen-7-ol, decahydro-1,1,7-trimethyl-4-methylene-, *1aS-(1a.alpha.,4a.alpha.,7.beta.6750-60-377171-55-27XV9L96SJJCHEBI:132824CHEBI:67836DTXSID40863939Ent-SpathulenolFRMCCTDTYSRUBE-UHFFFAOYSA-NSCHEMBL3847321SpatulenolTZZ5I978VXUNII-7XV9L96SJJUNII-TZZ5I978VXZINC33961943beta-Spathulenolespatulenolspathulenol,(+)-spathulenol,espatulenol13.补虚药(60-62)17.温里药(11-13); 13.补虚药(60-62); 2.清热药(64-64);2.清热药(64-64)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinalheat-clearing medicinalinterior-warming medicinaltonifying and replenishing medicinal1.活血止痛药(7-7)1.补气药(15-15)3.补血药 (6-7)5.清虚热药(5-5)blood-activating analgesic medicinalblood-tonifying medicinaldeficiency heatclearing medicinalqi-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
6750-60-377171-55-2
Herb
HBIN002561HBIN025208HBIN044475HBIN044476HBIN044477HBIN044479
Npass
NPC138347NPC143639NPC153046NPC184049NPC99480
Tcmid
20120201212882833743337443521838842
Tcmsp
MOL001084MOL002153MOL002182MOL003571MOL004706MOL010844
Sym Map
SMIT00439SMIT04452SMIT04477SMIT19645SMIT19911
Tcm Id
8649849
Pub Chem
1385425552226664326409223197032059
Tcmbank
TCMBANKIN000903TCMBANKIN022627TCMBANKIN024786TCMBANKIN041646TCMBANKIN052007TCMBANKIN053901TCMBANKIN057742TCMBANKIN059502
Etcm Ingredient
(-)-ent-Spathulenol(-)-spathulenolspathulenol
Itcmdb Generated
ITX-INGREDIENT-14B0D483F15CITX-INGREDIENT-19459E90D926ITX-INGREDIENT-265621CDF69EITX-INGREDIENT-2C66BE75A880ITX-INGREDIENT-301B2781533DITX-INGREDIENT-5142DC471285ITX-INGREDIENT-58FB4515B375ITX-INGREDIENT-65C590424C2AITX-INGREDIENT-8C101133273FITX-INGREDIENT-9AC2B7F16379ITX-INGREDIENT-B4C899EF12CAITX-INGREDIENT-F8A5C75D73BA

Attributes

Merged source attributes and domain-specific metadata.

Ic
3
Jx
1.9676
Jy
1.9838
Bic
0.70622
Cic
1
Phi
1.98129
Sic
0.75
Log D
3.006
Sc 0
16
Sc 1
18
Sc 2
31
Type
Other ingredients
Alog P
3.006
Chi 0
11.7152
Chi 1
7.355
Chi 2
8.22517
In Ch I
InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m0/s1InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m1/s1
Mol Wt
220.3559999999999220.356
Pmi X
111.499111.5112.86297.774597.8131
Cas Id
6750-60-3
Energy
120.13160.9390.6291.6493.19
Sc 3 C
13
Sc 3 P
42
Smiles
C([H])([H])([H])C1(C([H])([H])[H])[C@]([H])([C@@]2([H])[C@@]([H])(C(C([H])([H])C3([H])[H])=C([H])[H])C([H])([H])C([H])([H])[C@]2(O[H])C([H])([H])[H])[C@@]13[H]CC1(C2C1C3C(CCC3(C)O)C(=C)CC2)C[C@@]1([H])(C(=C([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@@](C([H])([H])[H])(O[H])C([H])([H])C1([H])[H][C@@]1([H])(C(=C([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@](C([H])([H])[H])(O[H])C([H])([H])C1([H])[H][C@@]1([H])(C(=C([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@](C([H])([H])[H])(O[H])C([H])([H])C1([H])[H][C@]1(C([H])([H])[H])(O[H])[C@@]([H])([C@]([H])(C2(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C3([H])[H])[C@]([H])(C(=C([H])[H])C3([H])[H])C([H])([H])C1([H])[H]
Zagreb
98
37 Flag
37
Chi 3 C
2.64324
Chi 3 P
6.508936.50894
Chi V 0
10.7921
Chi V 1
6.75546
Chi V 2
7.17869
C Count
15
Kappa 1
11.1111
Kappa 2
3.05931
Kappa 3
1.44444
Mol Log P
3.3858000000000023.385800000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
1
S Count
0
Version
v1,v2v2
Alog P Mr
66.376
Chi 3 Ch
0.16666
Dipole X
0.099060.174880.315080.341310.66693
Dipole Y
-0.48812-0.62941-0.7242-0.73866-0.79343
Dipole Z
-0.12767-0.22505-0.250570.18160.21406
Iac Mean
1.10586
In Ch Ikey
FRMCCTDTYSRUBE-BGPZULBFSA-NFRMCCTDTYSRUBE-HYFYGGESSA-NFRMCCTDTYSRUBE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
25.8178456525.81853.04453.0444560282.32882.3284615682.328462
Suppress
0
Tcm Name
川芎款冬花白朮花椒; 当归; 鱼腥草青蒿黄蒿
Admet Bbb
0.446
Chi V 3 C
2.06579
Chi V 3 P
5.77329
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
44.2347
Jurs Rasa
0.904320.913170.91730.919470.92061
Jurs Rncg
0.4033
Jurs Rncs
11.667212.531512.617913.568614.7785
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.079380.080520.082690.086820.09567
Jurs Sasa
364.409378.36382.993385.874387.48
Jurs Tasa
335.48346.349347.073353.836354.802
Jurs Tpsa
28.929531.072431.286733.643936.644
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
53.239853.9154.845354.949556.5418
Shadow Xz
38.904639.476841.157142.128544.4846
Shadow Yz
34.499435.231838.313838.56738.5944
Shadow Nu
1.461541.499851.501021.527971.68145
Tcm Name2
Artemisia scopariaHUANG HAOKUAN DONG HUAZanthoxylum schinifolium
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/白朮/structure/spathulenol.mol2/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/spathulenol.mol2/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/(-)-spathulenol.mol2/TCM_database/2003_3d_all/7844.mol2/TCM_database/2007_3d_all/20136.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/(-)-Spathulenol.mol2
Reference
2, 660, 1821, 1822, 4456, 4929, 54003531
Chi V 3 Ch
0.16666
Dipole Mag
0.662520.82120.822430.85140.85374
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
10.62
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.829
Kappa 2 Am
2.92739
Kappa 3 Am
1.37079
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
4.274
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.422
Es Sum S Ch3
6.838
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-364.409-378.36-382.993-385.874-387.48
Jurs Dpsa 3
27.625829.692630.624531.578932.3813
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.96632
Jurs Fnsa 3
-0.07581-0.07848-0.07937-0.0815-0.08455
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
364.409378.36382.993385.874387.48
Jurs Pnsa 2
-352.133-365.614-370.091-372.875-374.427
Jurs Pnsa 3
-27.6258-29.6927-30.6245-31.5789-32.3813
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
132.794143.156146.683148.899150.141
Jurs Wnsa 2
-128.321-138.334-141.742-143.883-145.083
Jurs Wnsa 3
-10.0671-11.2345-11.8172-12.2362-12.4018
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Artemisia annuaAtractylodes macrocephala Koidz.CHUAN XIONGCommon ColtsfootPricklyash peel; Angelica sinensis; Houttuynia cordataVirgate Wormwood
Level1 Name
13.补虚药(60-62)17.温里药(11-13); 13.补虚药(60-62); 2.清热药(64-64); 2.清热药(64-64)8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)1.补气药(15-15)3.补血药 (6-7)5.清虚热药(5-5)
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
4.636
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.673
Es Sum Sss Nh
0
Es Sum Ssss C
0.034
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.006
Admet Ext Ppb
0.350358
Drug Likeness
0.62
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
0
Es Count Dss C
1
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
24
Num Ring Bonds
13
Organic Count
16
Rad Of Gyration
1.798251.829181.844121.844761.85032
Shadow Xyfrac
0.645370.652950.656720.677550.68043
Shadow Xzfrac
0.675130.690870.694010.719820.73978
Shadow Yzfrac
0.649920.679860.687710.693180.69514
Strain Energy
11.0411.612.3413.8481.98
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
220.183
Molecular Sasa
385.764
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.837339.532989.54559.562119.70086
Shadow Ylength
8.167148.748998.753768.904319.22639
Shadow Zlength
5.669496.038316.359326.375346.63741
Level1 Name En
blood-activating and stasis-resolving medicinalheat-clearing medicinalinterior-warming medicinaltonifying and replenishing medicinal
Level2 Name En
blood-activating analgesic medicinalblood-tonifying medicinaldeficiency heatclearing medicinalqi-tonifying medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1(C2C1C3C(CCC3(C)O)C(=C)CC2)CC[C@@]1(CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C)OC[C@]1(CC[C@H]2[C@H]1[C@@H]3[C@@H](C3(C)C)CCC2=C)O
Molecular Savol
327.498
Molecule Weight
218.42220.39
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.55688
Admet Solubility
-3.837
Canonical Smiles
CC1(C2C1C3C(CCC3(C)O)C(=C)CC2)C
Herb Alias Names
Spathulenol6750-60-3espatulenol(+)-SpathulenolSpatulenolUNII-7XV9L96SJJ7XV9L96SJJspathulenol,(+)-spathulenol,espatulenolCHEBI:1328241H-CYCLOPROP(E)AZULEN-7-OL, DECAHYDRO-1,1,7-TRIMETHYL-4-METHYLENE-
Minimized Energy
106.2978.9579.379.5881.59
Molecular Weight
220.180
Molecular Volume
211.28212.31212.65213
Molecular Weight
0220.35
Molecule Formula
C15H24O
Num Macro Chains
0
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Molecular Formula
C15H24O
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
-3.357
Admet Ext Hepatotoxic
-3.5055
Admet Unknown Alog P98
0
Molecular Surface Area
247.73
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
0.135
Admet Ext Ppb Applicability#Md
7.99871
Fda Maximum Daily Dose (Fdamdd)
0.0450.1000.188
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3634
Admet Ext Ppb Applicability#Mdpvalue
0.999988
Molecular Fractional Polar Surface Area
0.081
Admet Ext Hepatotoxic Applicability#Md
8.53483
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001325
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.688864
Quantitative Estimate Of Drug Likeness（Qed）
0.620