Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33203
- Core Entity Id
- 40099
- Source Entity Count
- 1
- Preferred Name
- S-furanopetasitin
- Name En
- Pubchem Id
- 131751917
- Smiles Canonical
- CC=C(C)C(=O)OC1C2=C(CC3C1(C(C(CC3)OC(=O)C=CSC)C)C)OC=C2C
- Molecular Formula
- C24H32O5S
- Molecular Weight
- 432.5820
- Inchikey
- DZIJJEZRPMYRRP-OOEJXFKJSA-N
- Inchi
- InChI=1S/C24H32O5S/c1-7-14(2)23(26)29-22-21-15(3)13-27-19(21)12-17-8-9-18(16(4)24(17,22)5)28-20(25)10-11-30-6/h7,10-11,13,16-18,22H,8-9,12H2,1-6H3/b11-10+,14-7-/t16-,17+,18?,22+,24+/m0/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@@H]1C2=C(C[C@@H]3[C@]1([C@H](C(CC3)OC(=O)/C=C/SC)C)C)OC=C2C
- Cas Id
- Ob Score
- Mol Logp
- 5.5355
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
S-Furanolpetasitin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
S-Furanopetasitin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
S-furanolpetasitin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
S-furanolpetasitin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
S-furanopetasitin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
S-furanopetasitin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
s-furanopetasitin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEBI:169731
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:169731
Role
alias
Source
itcmdb_public
Preferred
No
Name
S-Furanopetasitin
Role
alias
Source
HERB_v2
Preferred
No
Name
S-Furanopetasitin
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(4S,4aS,5R,8aR)-3,4a,5-trimethyl-6-[(E)-3-methylsulanylprop-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[][1]benzouran-4-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(4S,4aS,5R,8aR)-3,4a,5-trimethyl-6-[(E)-3-methylsulanylprop-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[][1]benzouran-4-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
S-FuranolpetasitinCHEBI:169731[(4S,4aS,5R,8aR)-3,4a,5-trimethyl-6-[(E)-3-methylsulanylprop-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[][1]benzouran-4-yl] (Z)-2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043860HBIN043861
Npass
NPC297616
Tcmid
309888020
Pub Chem
1317519175317431
Tcmbank
TCMBANKIN039312TCMBANKIN059385
Etcm Ingredient
S-FuranolpetasitinS-Furanopetasitin
Itcmdb Generated
ITX-INGREDIENT-32EAB9A7E574ITX-INGREDIENT-9F6312D430FFITX-INGREDIENT-E540AE205D73
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H32O5S/c1-7-14(2)23(26)29-22-21-15(3)13-27-19(21)12-17-8-9-18(16(4)24(17,22)5)28-20(25)10-11-30-6/h7,10-11,13,16-18,22H,8-9,12H2,1-6H3/b11-10+,14-7-/t16-,17+,18?,22+,24+/m0/s1
Mol Wt
432.5820000000002
Smiles
CC=C(C)C(=O)OC1C2=C(CC3C1(C(C(CC3)OC(=O)C=CSC)C)C)OC=C2C
Mol Log P
5.535520000000006
In Ch Ikey
DZIJJEZRPMYRRP-OOEJXFKJSA-N
Mol2 Path
/TCM_database/2007_3d_all/08021.mol2
Reference
6
Num Hdonors
0
Drug Likeness
0.45
Num Hacceptors
6
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1C2=C(C[C@@H]3[C@]1([C@H](C(CC3)OC(=O)/C=C/SC)C)C)OC=C2C
Canonical Smiles
CC=C(C)C(=O)OC1C2=C(CC3C1(C(C(CC3)OC(=O)C=CSC)C)C)OC=C2C
Herb Alias Names
S-FuranopetasitinCHEBI:169731[(4S,4aS,5R,8aR)-3,4a,5-trimethyl-6-[(E)-3-methylsulanylprop-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[][1]benzouran-4-yl] (Z)-2-methylbut-2-enoate
Molecular Weight
432.200446.210
Molecular Weight
432.6 g/mol
Molecular Formula
C24H32O5SC25H34O5S
Molecular Formula
C24H32O5S
Molecular Formula
C24H32O5S
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.2400.960
Quantitative Estimate Of Drug Likeness（Qed）
0.4130.450