ITCMDBv1
IngredientID 19120

Fastigilin b

C20H26O6

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Herb: 4Ingredient: 1Target: 12Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19120
Core Entity Id
24432
Source Entity Count
1
Preferred Name
Fastigilin b
Name En
Pubchem Id
442241
Smiles Canonical
[C@]12([H])[C@@](C([H])([H])[H])(C(=O)C([H])=C1[H])[C@](OC(=O)\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])([H])[C@@]3([H])[C@]([H])(OC(=O)[C@@]3([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])[ H]
Molecular Formula
C20H26O6
Molecular Weight
362.4220
Inchikey
DLISCHVYLYGCNV-HJDABSCOSA-N
Inchi
InChI=1S/C20H26O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10-12,15-18,23H,1-5H3/t10-,11-,12-,15+,16+,17-,18-,20-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@@H]3[C@@H](C(=O)O[C@@H]3[C@@H]1O)C)OC(=O)C=C(C)C)C
Cas Id
1861221
Ob Score
109.4510
Mol Logp
1.8141
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.5950
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Fastigilin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fastigilin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fastigilin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fastigilin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fastigilin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白莱氏菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI LAI SHI JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bailai’s Chrysanthemum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-methylbut-2-enoic acid [(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-methylbut-2-enoic acid [(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-2,8-diketo-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[5,6-d]furan-9-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
6995-11-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
6995-11-5
Role
alias
Source
TCMBank
Preferred
No
Name
6995-11-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9CH2
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9CH2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CH2
Role
alias
Source
HERB_v2
Preferred
No
Name
C09451
Role
alias
Source
HERB_v2
Preferred
No
Name
C09451
Role
alias
Source
TCMBank
Preferred
No
Name
C09451
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4982
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4982
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4982
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1213003
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1213003
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1213003
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30331778
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30331778
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30331778
Role
alias
Source
itcmdb_public
Preferred
No
Name
FASTIGILIIN B
Role
alias
Source
HERB_v2
Preferred
No
Name
FASTIGILIIN B
Role
alias
Source
TCMBank
Preferred
No
Name
FASTIGILIIN B
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC176503
Role
alias
Source
TCMBank
Preferred
No
Name
NSC176503
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC176503
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
fastigilin b
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

白莱氏菊BAI LAI SHI JUBailai’s Chrysanthemum3-methylbut-2-enoic acid [(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] ester3-methylbut-2-enoic acid [(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-2,8-diketo-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[5,6-d]furan-9-yl] ester6995-11-5AC1L9CH2C09451CHEBI:4982CHEMBL1213003DTXSID30331778FASTIGILIIN BNSC176503[(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Cas
6995-11-5
Herb
HBIN026397
Npass
NPC110989
Tcmid
7738
Tcmsp
MOL012433
Sym Map
SMIT13185SMIT15386
Tcm Id
225094384
Pub Chem
442241
Tcmbank
TCMBANKIN047284
Etcm Ingredient
Fastigilin B
Itcmdb Generated
ITX-INGREDIENT-1A689F9988FF

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H26O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10-12,15-18,23H,1-5H3/t10-,11-,12-,15+,16+,17-,18-,20-/m0/s1
Mol Wt
362.4220000000001
Cas Id
1861221
Smiles
[C@]12([H])[C@@](C([H])([H])[H])(C(=O)C([H])=C1[H])[C@](OC(=O)\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])([H])[C@@]3([H])[C@]([H])(OC(=O)[C@@]3([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])[ H]
Mol Log P
1.8141
Version
v1,v2
In Ch Ikey
DLISCHVYLYGCNV-HJDABSCOSA-N
Ob Score
109.451109.451067109.4510671
Suppress
1
Tcm Name
白莱氏菊
Tcm Name2
BAI LAI SHI JU
Mol2 Path
/TCM_database/2003_3d_all/3052.mol2
Reference
658
Num Hdonors
1
Tcm Name En
Bailai’s Chrysanthemum
Drug Likeness
0.595
Num Hacceptors
6
Isomeric Smiles
C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@@H]3[C@@H](C(=O)O[C@@H]3[C@@H]1O)C)OC(=O)C=C(C)C)C
Molecule Weight
362.46
Canonical Smiles
CC1C2C=CC(=O)C2(C(C3C(C(=O)OC3C1O)C)OC(=O)C=C(C)C)C
Herb Alias Names
6995-11-5FASTIGILIIN BCHEBI:4982[(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoateCHEMBL1213003NSC176503AC1L9CH2DTXSID30331778C09451
Molecular Weight
362.170
Molecular Weight
362.4 g/mol
Molecule Formula
C20H26O6
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Num Rotatable Bonds
2
Link Ingredient Id
13185.0
Fda Maximum Daily Dose (Fdamdd)
0.424
Quantitative Estimate Of Drug Likeness（Qed）
0.459