Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 7Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34566
- Core Entity Id
- 41615
- Source Entity Count
- 1
- Preferred Name
- Vulgarin
- Name En
- Pubchem Id
- 118701072
- Smiles Canonical
- C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@@](C)(O)[C@H]21
- Molecular Formula
- C15H20O4
- Molecular Weight
- 264.3210
- Inchikey
- NGPDZEACIWDCKX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3
- Isomeric Smiles
- CC1C2CCC3(C(C2OC1=O)C(C=CC3=O)(C)O)C
- Cas Id
- Ob Score
- 29.2110
- Mol Logp
- 1.4703
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6730
- Polar Surface Area
- 63.6000
- Molecular Volume
- 219.5100
- Alogp
- 1.4460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tauremisin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Vulgarin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tauremisin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tauremisin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tauremisin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tauremisin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tauremisin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tauremisin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tauremisin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vulgarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vulgarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vulgarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vulgarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
tauremisin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
北艾
Role
TCM_name
Source
TCMBank
Preferred
No
Name
牛蒿; 陆得威蒿; 北艾
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI AI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
NIU HAO; LU DE WEI HAO; BEI AI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mugwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Taurine Wormwood*; Western Sage; Mugwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g]benzofuran-2,6-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g]benzofuran-2,6-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydronaphtho[6,5-d]furan-2,6-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,5a,9,9a-hexahydronaphtho[1,2-b]furan-2,6(3H,9bH)-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,5a,9,9a-hexahydronaphtho[1,2-b]furan-2,6(3H,9bH)-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,5,5a,9,9a,9b-hexahydronaphtho[1,2-b]furan-2,6(3H,4H)-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,5,5a,9,9a,9b-hexahydronaphtho[1,2-b]furan-2,6(3H,4H)-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3s,3as,5ar,9r,9as,9bs)-9-hydroxy-3,5a,9-trimethyl-3a,5,5a,9,9a,9b-hexahydronaphtho[1,2-b]furan-2,6(3h,4h)-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(3s,3as,5ar,9r,9as,9bs)-9-hydroxy-3,5a,9-trimethyl-3a,5,5a,9,9a,9b-hexahydronaphtho[1,2-b]furan-2,6(3h,4h)-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
1351-48-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
1351-48-0
Role
alias
Source
TCMBank
Preferred
No
Name
17237-80-8
Role
alias
Source
SymMap_v2
Preferred
No
Name
17237-80-8
Role
alias
Source
TCMBank
Preferred
No
Name
3162-56-9
Role
alias
Source
TCMBank
Preferred
No
Name
3162-56-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3162-56-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3162-56-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
34319-09-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
34319-09-0
Role
alias
Source
TCMBank
Preferred
No
Name
3a,5,5a,9,9a,9b-Hexahydro-9-hydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2,6(3H,4H)-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
3a,5,5a,9,9a,9b-Hexahydro-9-hydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2,6(3H,4H)-dione
Role
alias
Source
TCMBank
Preferred
No
Name
4-Epipallensin
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Epipallensin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5091-07-06 00:00:00
Role
alias
Source
SymMap_v2
Preferred
No
Name
5091-07-6
Role
alias
Source
TCMBank
Preferred
No
Name
5091/7/6
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L3RU8
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L3RU8
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS001483019
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS001483019
Role
alias
Source
SymMap_v2
Preferred
No
Name
BBL034028
Role
alias
Source
SymMap_v2
Preferred
No
Name
BBL034028
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-0703
Role
alias
Source
SymMap_v2
Preferred
No
Name
BB_NC-0703
Role
alias
Source
TCMBank
Preferred
No
Name
BG00615162
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG00615162
Role
alias
Source
TCMBank
Preferred
No
Name
Barrelin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Barrelin
Role
alias
Source
TCMBank
Preferred
No
Name
Barrelin
Role
alias
Source
HERB_v2
Preferred
No
Name
Barrelin
Role
alias
Source
SymMap_v2
Preferred
No
Name
C09600
Role
alias
Source
TCMBank
Preferred
No
Name
C09600
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:10024
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:10024
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL1422618
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1422618
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK8E0358
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8E0358
Role
alias
Source
SymMap_v2
Preferred
No
Name
Eudesm-2-en-12-oic acid, 4,6-alpha-dihydroxy-1-oxo-, gamma-lactone, (11S)-
Role
alias
Source
TCMBank
Preferred
No
Name
Eudesm-2-en-12-oic acid, 4,6-alpha-dihydroxy-1-oxo-, gamma-lactone, (11S)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
HMS2225C10
Role
alias
Source
SymMap_v2
Preferred
No
Name
HMS2225C10
Role
alias
Source
TCMBank
Preferred
No
Name
Judaicin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Judaicin
Role
alias
Source
HERB_v2
Preferred
No
Name
Judaicin
Role
alias
Source
TCMBank
Preferred
No
Name
Judaicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Judaicin (eudesmane naphthofuran)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Judaicin (eudesmane naphthofuran)
Role
alias
Source
HERB_v2
Preferred
No
Name
Judaicin (eudesmane naphthofuran)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Judaicin (eudesmane naphthofuran)
Role
alias
Source
TCMBank
Preferred
No
Name
Judaicin (sesquiterpene)
Role
alias
Source
HERB_v2
Preferred
No
Name
Judaicin (sesquiterpene)
Role
alias
Source
TCMBank
Preferred
No
Name
Judaicin (sesquiterpene)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Judaicin (sesquiterpene)
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-68583
Role
alias
Source
TCMBank
Preferred
No
Name
LS-68583
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-3300544479
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-3300544479
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-9439093573
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-9439093573
Role
alias
Source
SymMap_v2
Preferred
No
Name
MLS000728573
Role
alias
Source
SymMap_v2
Preferred
No
Name
MLS000728573
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001185447
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001185447
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-002-507-199
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-002-507-199
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00247310-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00247310-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00247310-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00247310-02
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00247310-03_C15H20O4_(3S,3aS,5aR,9R,9aS,9bS)-9-Hydroxy-3,5a,9-trimethyl-3a,5,5a,9,9a,9b-hexahydronaphtho[1,2-b]furan-2,6(3H,4H)-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00247310-03_C15H20O4_(3S,3aS,5aR,9R,9aS,9bS)-9-Hydroxy-3,5a,9-trimethyl-3a,5,5a,9,9a,9b-hexahydronaphtho[1,2-b]furan-2,6(3H,4H)-dione
Role
alias
Source
TCMBank
Preferred
No
Name
NGPDZEACIWDCKX-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
NGPDZEACIWDCKX-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphtho(1,2-b)furan-2,6(3H,4H)-dione, 3a,5,5a,9,9a,9b-hexahydro-9-hydroxy-3,5a,9-trimethyl-, (3S,3aS,5aR,9R,9aS,9bS)-
Role
alias
Source
TCMBank
Preferred
No
Name
Naphtho(1,2-b)furan-2,6(3H,4H)-dione, 3a,5,5a,9,9a,9b-hexahydro-9-hydroxy-3,5a,9-trimethyl-, (3S,3aS,5aR,9R,9aS,9bS)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Naphtho(1,2-b)furan-2,6(3H,4H)-dione, 3a,5,5a,9,9a,9b-hexahydro-9-hydroxy-3,5a,9-trimethyl-, (3S-(3alpha,3aalpha,5abeta,9alpha,9aalpha,9bbeta))-
Role
alias
Source
TCMBank
Preferred
No
Name
Naphtho(1,2-b)furan-2,6(3H,4H)-dione, 3a,5,5a,9,9a,9b-hexahydro-9-hydroxy-3,5a,9-trimethyl-, (3S-(3alpha,3aalpha,5abeta,9alpha,9aalpha,9bbeta))-
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL3353829
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3353829
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000445685
Role
alias
Source
SymMap_v2
Preferred
No
Name
SMR000445685
Role
alias
Source
TCMBank
Preferred
No
Name
STK013739
Role
alias
Source
SymMap_v2
Preferred
No
Name
STK013739
Role
alias
Source
TCMBank
Preferred
No
Name
TAUREMIZINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
TAUREMIZINE
Role
alias
Source
HERB_v2
Preferred
No
Name
Tauremisin
Role
alias
Source
TCMBank
Preferred
No
Name
Tauremisin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tauremisin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tauremisin
Role
alias
Source
HERB_v2
Preferred
No
Name
Tauremizin
Role
alias
Source
HERB_v2
Preferred
No
Name
Tauremizin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tauremizin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tauremizin
Role
alias
Source
TCMBank
Preferred
No
Name
Tauresmin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tauresmin
Role
alias
Source
HERB_v2
Preferred
No
Name
Vulgarin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Vulgarin
Role
alias
Source
TCMBank
Preferred
No
Name
Vulgarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vulgarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Vulgarin, >=90% (LC/MS-ELSD)
Role
alias
Source
TCMBank
Preferred
No
Name
Vulgarin, >=90% (LC/MS-ELSD)
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC03881676
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3881676
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC3881676
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
TauremisinTauremisin A北艾牛蒿; 陆得威蒿; 北艾BEI AINIU HAO; LU DE WEI HAO; BEI AIMugwortTaurine Wormwood*; Western Sage; Mugwort(3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione(3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g]benzofuran-2,6-dione(3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g]benzofuran-2,6-quinone(3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydronaphtho[6,5-d]furan-2,6-dione(3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,5a,9,9a-hexahydronaphtho[1,2-b]furan-2,6(3H,9bH)-dione(3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,5,5a,9,9a,9b-hexahydronaphtho[1,2-b]furan-2,6(3H,4H)-dione(3s,3as,5ar,9r,9as,9bs)-9-hydroxy-3,5a,9-trimethyl-3a,5,5a,9,9a,9b-hexahydronaphtho[1,2-b]furan-2,6(3h,4h)-dione1351-48-017237-80-83162-56-934319-09-03a,5,5a,9,9a,9b-Hexahydro-9-hydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2,6(3H,4H)-dione4-Epipallensin5091-07-06 00:00:005091-07-65091/7/6AC1L3RU8AKOS001483019BBL034028BB_NC-0703BG00615162BarrelinC09600CHEBI:10024CHEMBL1422618CTK8E0358Eudesm-2-en-12-oic acid, 4,6-alpha-dihydroxy-1-oxo-, gamma-lactone, (11S)-HMS2225C10JudaicinJudaicin (eudesmane naphthofuran)Judaicin (sesquiterpene)LS-68583MCULE-3300544479MCULE-9439093573MLS000728573MLS001185447MolPort-002-507-199NCGC00247310-01NCGC00247310-02NCGC00247310-03_C15H20O4_(3S,3aS,5aR,9R,9aS,9bS)-9-Hydroxy-3,5a,9-trimethyl-3a,5,5a,9,9a,9b-hexahydronaphtho[1,2-b]furan-2,6(3H,4H)-dioneNGPDZEACIWDCKX-UHFFFAOYSA-NNaphtho(1,2-b)furan-2,6(3H,4H)-dione, 3a,5,5a,9,9a,9b-hexahydro-9-hydroxy-3,5a,9-trimethyl-, (3S,3aS,5aR,9R,9aS,9bS)-Naphtho(1,2-b)furan-2,6(3H,4H)-dione, 3a,5,5a,9,9a,9b-hexahydro-9-hydroxy-3,5a,9-trimethyl-, (3S-(3alpha,3aalpha,5abeta,9alpha,9aalpha,9bbeta))-SCHEMBL3353829SMR000445685STK013739TAUREMIZINETauremizinTauresminVulgarin, >=90% (LC/MS-ELSD)ZINC03881676ZINC3881676
Cross References
Trusted external identifiers retained for this final record.
Cas
1351-48-0
Herb
HBIN045579HBIN045580HBIN048174
Npass
NPC252433
Tcmid
2071425215
Tcmsp
MOL005386
Sym Map
SMIT07157SMIT18804
Tcm Id
25001621
Pub Chem
1187010721244323661933794253
Tcmbank
TCMBANKIN005718TCMBANKIN020133TCMBANKIN039431TCMBANKIN057345
Etcm Ingredient
Tauremisin
Itcmdb Generated
ITX-INGREDIENT-51AC43D4420DITX-INGREDIENT-FBDCD144E8B5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68188
Jx
2.01805
Jy
2.09228
Bic
0.80303
Cic
0.56604
Phi
2.57684
Sic
0.86674
Log D
1.446
Sc 0
19
Sc 1
21
Sc 2
35
Type
Other ingredients
Alog P
1.446
Chi 0
13.9996
Chi 1
8.77151
Chi 2
9.35027
In Ch I
InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9-,11-,12+,14-,15+/m0/s1
Mol Wt
264.321
Pmi X
111.4
Energy
29.4
Sc 3 C
14
Sc 3 P
50
Smiles
C1([H])=C([H])[C@](O[H])(C([H])([H])[H])[C@@]2([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])([C@@](C([H])([H])[H])([H])C(=O)O3)[C@@]23[H])C1=OCC1C2CCC3(C(C2OC1=O)C(C=CC3=O)(C)O)C
Zagreb
112
Chi 3 C
2.73101
Chi 3 P
8.11117
Chi V 0
11.5503
Chi V 1
6.93754
Chi V 2
6.71125
Kappa 1
13.9592
Kappa 2
4.24653
Kappa 3
1.84319
Mol Log P
1.4703
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
69.906
Chi 3 Ch
0
Dipole X
-1.69496
Dipole Y
2.11009
Dipole Z
-0.85777
Iac Mean
1.36125
In Ch Ikey
NGPDZEACIWDCKX-UHFFFAOYSA-NNGPDZEACIWDCKX-WUDKWMPASA-N
Is Chiral
0
Ob Score
29.21129.2112429.21124048
Suppress
0
Tcm Name
北艾牛蒿; 陆得威蒿; 北艾
Admet Bbb
-0.725
Chi V 3 C
1.69838
Chi V 3 P
5.46487
Es Sum D O
24.056
Es Sum T N
0
E Adj Equ
278.387
E Adj Mag
429.05
Hba Count
3
Hbd Count
0
Iac Total
53.0888
Jurs Rasa
0.66171
Jurs Rncg
0.24861
Jurs Rncs
7.93816
Jurs Rpcg
0.37384
Jurs Rpcs
3.16026
Jurs Rpsa
0.33828
Jurs Sasa
406.973
Jurs Tasa
269.302
Jurs Tpsa
137.672
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
63.9754
Shadow Xz
39.2123
Shadow Yz
35.483
Shadow Nu
1.84627
Tcm Name2
BEI AINIU HAO; LU DE WEI HAO; BEI AI
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/8077.mol2/TCM_database/2007_3d_all/20730.mol2
Reference
660, 661661
Chi V 3 Ch
0
Dipole Mag
2.83921
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
10.641
Es Sum Ss O
5.511
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.005
Kappa 2 Am
3.7647
Kappa 3 Am
1.59308
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
3.039
Es Sum Dss C
-0.158
Es Sum S Ch3
5.48
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-343.21
Jurs Dpsa 3
53.6353
Jurs Fnsa 1
0.92166
Jurs Fnsa 2
-1.42959
Jurs Fnsa 3
-0.12274
Jurs Fpsa 1
0.07833
Jurs Fpsa 2
0.05538
Jurs Fpsa 3
0.00906
Jurs Pnsa 1
375.092
Jurs Pnsa 2
-581.804
Jurs Pnsa 3
-49.9479
Jurs Ppsa 1
31.8815
Jurs Ppsa 3
3.68735
Jurs Wnsa 1
152.652
Jurs Wnsa 2
-236.779
Jurs Wnsa 3
-20.3275
Jurs Wpsa 1
12.9749
Jurs Wpsa 3
1.50065
Num Pi Bonds
0
Tcm Name En
MugwortTaurine Wormwood*; Western Sage; Mugwort
Admet Psa 2 D
64.347
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.513
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.697
Es Sum Sss Nh
0
Es Sum Ssss C
-1.723
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
1.446
Admet Ext Ppb
-2.9066
Drug Likeness
0.673
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
2
Es Count Dss C
2
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
4
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
15
Organic Count
19
Rad Of Gyration
2.26103
Shadow Xyfrac
0.72001
Shadow Xzfrac
0.62839
Shadow Yzfrac
0.7373
Strain Energy
8.56
Es Count Ss Ch2
2
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
264.136
Molecular Sasa
412.147
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7335
Shadow Ylength
8.27804
Shadow Zlength
5.81362
Admet Bbb Level
3
Isomeric Smiles
CC1C2CCC3(C(C2OC1=O)C(C=CC3=O)(C)O)CC[C@H]1[C@@H]2CC[C@@]3([C@@H]([C@H]2OC1=O)[C@](C=CC3=O)(C)O)C
Molecular Savol
357.863
Molecule Weight
264.35
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.01871
Admet Solubility
-2.938
Canonical Smiles
CC1C2CCC3(C(C2OC1=O)C(C=CC3=O)(C)O)C
Herb Alias Names
Vulgarin3162-56-9BarrelinJudaicin (eudesmane naphthofuran)JudaicinTauremizinTAUREMIZINE(3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dioneJudaicin (sesquiterpene)
Minimized Energy
20.84
Molecular Weight
264.140
Molecular Volume
219.51
Molecular Weight
264.317264.32264.32 g/mol
Num Macro Chains
0
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.598
Admet Ext Hepatotoxic
-3.23991
Admet Unknown Alog P98
0
Molecular Surface Area
269.49
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
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
63.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.271
Admet Ext Ppb Applicability#Md
10.3342
Fda Maximum Daily Dose (Fdamdd)
0.880
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.22487
Admet Ext Ppb Applicability#Mdpvalue
0.80307
Molecular Fractional Polar Surface Area
0.236
Admet Ext Hepatotoxic Applicability#Md
8.44491
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.31167
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.729358
Quantitative Estimate Of Drug Likeness（Qed）
0.673