ITCMDBv1
IngredientID 33640

Soulattrolide

C25H24O5

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

Scalar fields from the final ingredient record.

Ingredient Id
33640
Core Entity Id
40585
Source Entity Count
1
Preferred Name
Soulattrolide
Name En
Pubchem Id
72978
Smiles Canonical
CC1C(OC2=C(C1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C
Molecular Formula
C25H24O5
Molecular Weight
404.4620
Inchikey
BXENDTPSKAICGV-RXSFTSLZSA-N
Inchi
InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H](OC2=C([C@H]1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C
Cas Id
Ob Score
Mol Logp
5.0946
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.5720
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Soulattrolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Soulattrolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Soulattrolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
特思曼尼胡桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TE SI MAN NI HU TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Teysmanni Beautyleaf*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(10alpha,11beta,12beta)-(-)-11,12-Dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-phenyl-2H,6H,10H-benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(10alpha,11beta,12beta)-(-)-11,12-Dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-phenyl-2H,6H,10H-benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(10s,11r,12s)-12-hydroxy-6,6,10,11-tetramethyl-4-phenyl-11,12-dihydro-2h,6h,10h-dipyrano[2,3-f:2',3'-h]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(10s,11r,12s)-12-hydroxy-6,6,10,11-tetramethyl-4-phenyl-11,12-dihydro-2h,6h,10h-dipyrano[2,3-f:2',3'-h]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
11,12-Dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-phenyl-2,6,10-benzotripyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
11,12-Dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-phenyl-2,6,10-benzotripyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
65025-62-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
65025-62-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66516
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66516
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL466773
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL466773
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60215355
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60215355
Role
alias
Source
HERB_v2
Preferred
No
Name
hydroxy-tetramethyl-phenyl-[?]one
Role
alias
Source
itcmdb_public
Preferred
No
Name
hydroxy-tetramethyl-phenyl-[?]one
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

特思曼尼胡桐TE SI MAN NI HU TONGTeysmanni Beautyleaf*(10alpha,11beta,12beta)-(-)-11,12-Dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-phenyl-2H,6H,10H-benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one(10s,11r,12s)-12-hydroxy-6,6,10,11-tetramethyl-4-phenyl-11,12-dihydro-2h,6h,10h-dipyrano[2,3-f:2',3'-h]chromen-2-one(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one11,12-Dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-phenyl-2,6,10-benzotripyran-2-one65025-62-9CHEBI:66516CHEMBL466773DTXSID60215355hydroxy-tetramethyl-phenyl-[?]one

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN044411
Npass
NPC47040
Tcmid
20093
Tcm Id
12103
Pub Chem
72978
Tcmbank
TCMBANKIN030435
Itcmdb Generated
ITX-INGREDIENT-637056E2CD27

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21-/m0/s1
Mol Wt
404.4620000000002
Mol Log P
5.094600000000004
In Ch Ikey
BXENDTPSKAICGV-RXSFTSLZSA-N
Tcm Name
特思曼尼胡桐
Tcm Name2
TE SI MAN NI HU TONG
Mol2 Path
/TCM_database/2007_3d_all/20109.mol2
Reference
2268
Num Hdonors
1
Tcm Name En
Teysmanni Beautyleaf*
Drug Likeness
0.572
Num Hacceptors
5
Isomeric Smiles
C[C@H]1[C@@H](OC2=C([C@H]1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C
Canonical Smiles
CC1C(OC2=C(C1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C
Herb Alias Names
65025-62-9CHEMBL466773CHEBI:6651611,12-Dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-phenyl-2,6,10-benzotripyran-2-one(10alpha,11beta,12beta)-(-)-11,12-Dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-phenyl-2H,6H,10H-benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-onehydroxy-tetramethyl-phenyl-[?]one(10s,11r,12s)-12-hydroxy-6,6,10,11-tetramethyl-4-phenyl-11,12-dihydro-2h,6h,10h-dipyrano[2,3-f:2',3'-h]chromen-2-oneDTXSID60215355
Molecular Formula
C25H24O5
Num Rotatable Bonds
1