ITCMDBv1
IngredientID 35303

Tingenone

C28H36O3

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Herb: 6Ingredient: 1Target: 6Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35303
Core Entity Id
42427
Source Entity Count
1
Preferred Name
Tingenone
Name En
Pubchem Id
101520
Smiles Canonical
CC1CC2C(CCC3(C2(CCC4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C
Molecular Formula
C28H36O3
Molecular Weight
420.5930
Inchikey
WSTYNZDAOAEEKG-GWJSGULQSA-N
Inchi
InChI=1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,31H,9-13,15H2,1-6H3/t16-,23-,25+,26+,27-,28+/m1/s1
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C
Cas Id
50802-21-6
Ob Score
12.0350
Mol Logp
6.4219
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.4920
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Tingenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tingenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tingenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tingenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tingenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(6aR,6bR,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(6aR,6bR,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-decarboxy-20-oxocelastrol
Role
alias
Source
HERB_v2
Preferred
No
Name
20-decarboxy-20-oxocelastrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
50802-21-6
Role
alias
Source
HERB_v2
Preferred
No
Name
50802-21-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
50802-21-6
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9BH1
Role
alias
Source
TCMBank
Preferred
No
Name
C08638
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9602
Role
alias
Source
TCMBank
Preferred
No
Name
Maitenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Maitenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Maytenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Maytenin
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC608781
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC608781
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tingenin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tingenin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Tingenon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tingenon
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC4097726
Role
alias
Source
TCMBank
Preferred
No
Name
maitenine
Role
alias
Source
HERB_v2
Preferred
No
Name
maitenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
tingenone
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(6aR,6bR,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione(6aR,6bR,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-quinone(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione20-decarboxy-20-oxocelastrol50802-21-6AC1L9BH1C08638CHEBI:9602MaiteninMayteninNSC608781Tingenin ATingenonZINC4097726maitenine

Cross References

Trusted external identifiers retained for this final record.

Cas
50802-21-6
Herb
HBIN046469
Npass
NPC8056
Tcmid
21381
Tcmsp
MOL003223
Sym Map
SMIT05337SMIT17948
Pub Chem
101520146159041154731971355376441687
Tcmbank
TCMBANKIN041660
Etcm Ingredient
Tingenone
Itcmdb Generated
ITX-INGREDIENT-BC561062B1C1

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,31H,9-13,15H2,1-6H3/t16-,23-,25+,26+,27-,28+/m1/s1
Mol Wt
420.5930000000002
Cas Id
50802-21-6
Smiles
CC1CC2C(CCC3(C2(CCC4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C
Mol Log P
6.421900000000007
Version
v1,v2
In Ch Ikey
WSTYNZDAOAEEKG-GWJSGULQSA-N
Ob Score
12.03512.03510812.03510823
Suppress
1
Mol2 Path
/TCM_database/2007_3d_all/21397.mol2
Reference
658, 1521, 4378, 4416
Num Hdonors
1
Drug Likeness
0.492
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C
Molecule Weight
420.64
Canonical Smiles
CC1CC2C(CCC3(C2(CCC4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C
Herb Alias Names
MaiteninTingenin A50802-21-6MayteninTingenon(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione20-decarboxy-20-oxocelastrolmaitenineNSC608781
Molecular Weight
420.270
Molecular Weight
420.58
Molecular Formula
C28H36O3
Molecular Formula
C28H36O3
Molecular Formula
C28H36O3
Num Rotatable Bonds
0
Link Ingredient Id
5337.0
Fda Maximum Daily Dose (Fdamdd)
0.573
Quantitative Estimate Of Drug Likeness（Qed）
0.598