ITCMDBv1
IngredientID 32811

Schweinfurthin a

C34H44O6

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Herb: 1Ingredient: 1Target: 2Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32811
Core Entity Id
39663
Source Entity Count
1
Preferred Name
Schweinfurthin a
Name En
Pubchem Id
643462
Smiles Canonical
CC(=CCCC(=CCC1=C(C=C(C=C1O)C=CC2=CC3=C(C(=C2)O)OC4(CC(C(C(C4C3)(C)C)O)O)C)O)C)C
Molecular Formula
C34H44O6
Molecular Weight
548.7200
Inchikey
HSDZWMOBUPRZEU-LXYWBZBZSA-N
Inchi
InChI=1S/C34H44O6/c1-20(2)8-7-9-21(3)10-13-25-26(35)15-23(16-27(25)36)12-11-22-14-24-18-30-33(4,5)32(39)29(38)19-34(30,6)40-31(24)28(37)17-22/h8,10-12,14-17,29-30,32,35-39H,7,9,13,18-19H2,1-6H3/b12-11+,21-10+/t29-,30-,32-,34-/m1/s1
Isomeric Smiles
CC(=CCC/C(=C/CC1=C(C=C(C=C1O)/C=C/C2=CC3=C(C(=C2)O)O[C@@]4(C[C@H]([C@H](C([C@H]4C3)(C)C)O)O)C)O)/C)C
Cas Id
Ob Score
Mol Logp
6.6705
Num H Donors
5
Num H Acceptors
6
Num Rotatable Bonds
7
Drug Likeness
0.1950
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Schweinfurthin A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Schweinfurthin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Schweinfurthin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Schweinfurthin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
schweinfurthin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4aR,9aR)-7-((E)-2-{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxyphenyl}vinyl)-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene-2,3,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4aR,9aR)-7-((E)-2-{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxyphenyl}vinyl)-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene-2,3,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-xanthene-2,3,5-triol, 7-((E)-2-(4-((2E)-3,7-dimethyl-2,6-octadienyl)-3,5-dihydroxyphenyl)ethenyl)-2,3,4,4a,9,9a-hexahydro-1,1,4a-trimethyl-, (2S,3R,4aR,9aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-xanthene-2,3,5-triol, 7-[(E)-2-[4-[(2E)-3,7-dimethyl-2,6-octadienyl]-3,5-dihydroxyphenyl]ethenyl]-2,3,4,4a,9,9a-hexahydro-1,1,4a-trimethyl-, (2S,3R,4aR,9aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
217476-92-1
Role
alias
Source
HERB_v2
Preferred
No
Name
217476-92-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80349186
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80349186
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL847068
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL847068
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3R,4aR,9aR)-7-((E)-2-{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxyphenyl}vinyl)-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene-2,3,5-triol(2S,3R,4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3,5-triol1H-xanthene-2,3,5-triol, 7-((E)-2-(4-((2E)-3,7-dimethyl-2,6-octadienyl)-3,5-dihydroxyphenyl)ethenyl)-2,3,4,4a,9,9a-hexahydro-1,1,4a-trimethyl-, (2S,3R,4aR,9aR)-1H-xanthene-2,3,5-triol, 7-[(E)-2-[4-[(2E)-3,7-dimethyl-2,6-octadienyl]-3,5-dihydroxyphenyl]ethenyl]-2,3,4,4a,9,9a-hexahydro-1,1,4a-trimethyl-, (2S,3R,4aR,9aR)-217476-92-1DTXSID80349186SCHEMBL847068

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043397
Npass
NPC157783
Tcmid
33448
Sym Map
SMIT26681
Pub Chem
643462
Tcmbank
TCMBANKIN010400
Itcmdb Generated
ITX-INGREDIENT-C89F5AA33D72

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C34H44O6/c1-20(2)8-7-9-21(3)10-13-25-26(35)15-23(16-27(25)36)12-11-22-14-24-18-30-33(4,5)32(39)29(38)19-34(30,6)40-31(24)28(37)17-22/h8,10-12,14-17,29-30,32,35-39H,7,9,13,18-19H2,1-6H3/b12-11+,21-10+/t29-,30-,32-,34-/m1/s1
Mol Wt
548.7200000000004
Smiles
CC(=CCCC(=CCC1=C(C=C(C=C1O)C=CC2=CC3=C(C(=C2)O)OC4(CC(C(C(C4C3)(C)C)O)O)C)O)C)C
Mol Log P
6.67050000000001
Version
v2
In Ch Ikey
HSDZWMOBUPRZEU-LXYWBZBZSA-N
Suppress
0
Num Hdonors
5
Drug Likeness
0.195
Num Hacceptors
6
Isomeric Smiles
CC(=CCC/C(=C/CC1=C(C=C(C=C1O)/C=C/C2=CC3=C(C(=C2)O)O[C@@]4(C[C@H]([C@H](C([C@H]4C3)(C)C)O)O)C)O)/C)C
Canonical Smiles
CC(=CCCC(=CCC1=C(C=C(C=C1O)C=CC2=CC3=C(C(=C2)O)OC4(CC(C(C(C4C3)(C)C)O)O)C)O)C)C
Herb Alias Names
217476-92-1(2S,3R,4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3,5-triolDTXSID80349186(2S,3R,4aR,9aR)-7-((E)-2-{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxyphenyl}vinyl)-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene-2,3,5-triol1H-xanthene-2,3,5-triol, 7-[(E)-2-[4-[(2E)-3,7-dimethyl-2,6-octadienyl]-3,5-dihydroxyphenyl]ethenyl]-2,3,4,4a,9,9a-hexahydro-1,1,4a-trimethyl-, (2S,3R,4aR,9aR)-(2S,3R,4aR,9aR)-7-((E)-2-(4-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-3,5-dihydroxyphenyl)vinyl)-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene-2,3,5-triol(2S,3R,4aR,9aR)-7-((E)-2-(4-((2E)-3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxyphenyl)ethenyl)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3,5-triol1H-xanthene-2,3,5-triol, 7-((E)-2-(4-((2E)-3,7-dimethyl-2,6-octadienyl)-3,5-dihydroxyphenyl)ethenyl)-2,3,4,4a,9,9a-hexahydro-1,1,4a-trimethyl-, (2S,3R,4aR,9aR)-SCHEMBL847068
Molecular Weight
548.7 g/mol
Molecular Formula
C34H44O6
Molecular Formula
C34H44O6
Num Rotatable Bonds
7