ITCMDBv1
IngredientID 35302

Tingenin

C28H36O4

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Herb: 2Ingredient: 1Target: 2Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35302
Core Entity Id
42426
Source Entity Count
1
Preferred Name
Tingenin
Name En
Pubchem Id
73147
Smiles Canonical
CC1CC2C(CCC3(C2(CCC4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(C(C1=O)O)C
Molecular Formula
C28H36O4
Molecular Weight
436.5920
Inchikey
QIRUFAFQGKOTKA-ZRWKYKNNSA-N
Inchi
InChI=1S/C28H36O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h7-8,14-15,21,24,31-32H,9-13H2,1-6H3/t15-,21-,24-,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)([C@@H](C1=O)O)C
Cas Id
Ob Score
Mol Logp
5.3927
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.5340
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Tingenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tingenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tingenin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tingenin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tingenin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tingenin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tingenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
索拉姆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SUO LA MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Prinos-like Salacia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6aS,6bS,8aR,9S,11R,12aS,14aR)-3,9-dihydroxy-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
(6aS,6bS,8aR,9S,11R,12aS,14aR)-3,9-dihydroxy-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
22 beta-hydroxytingenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
22-Hydroxytingenone
Role
alias
Source
HERB_v2
Preferred
No
Name
22-Hydroxytingenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
22beta-Hydroxytingenone
Role
alias
Source
HERB_v2
Preferred
No
Name
50656-68-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
50656-68-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040746410
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040746410
Role
alias
Source
itcmdb_public
Preferred
No
Name
D:A-Friedo-24,30-dinoroleana-1(10),3,5,7-tetraene-2,21-dione, 3,22-dihydroxy-, (20beta,22beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
D:A-Friedo-24,30-dinoroleana-1(10),3,5,7-tetraene-2,21-dione, 3,22-dihydroxy-, (20beta,22beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80964893
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80964893
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20957640
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20957640
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tingenin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Tingenin B
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Tingenin B索拉姆SUO LA MUPrinos-like Salacia(6aS,6bS,8aR,9S,11R,12aS,14aR)-3,9-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione22 beta-hydroxytingenone22-Hydroxytingenone22beta-Hydroxytingenone50656-68-3AKOS040746410D:A-Friedo-24,30-dinoroleana-1(10),3,5,7-tetraene-2,21-dione, 3,22-dihydroxy-, (20beta,22beta)-DTXSID80964893SCHEMBL20957640

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN046467HBIN046468
Npass
NPC211230NPC33220
Tcmid
2138033573
Pub Chem
73147
Tcmbank
TCMBANKIN041269TCMBANKIN060434
Etcm Ingredient
Tingenin B
Itcmdb Generated
ITX-INGREDIENT-694D333F8F71

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H36O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h7-8,14-15,21,24,31-32H,9-13H2,1-6H3/t15-,21-,24-,25+,26-,27-,28+/m1/s1
Mol Wt
436.5920000000002
Smiles
CC1CC2C(CCC3(C2(CCC4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(C(C1=O)O)C
Mol Log P
5.392700000000006
In Ch Ikey
QIRUFAFQGKOTKA-ZRWKYKNNSA-N
Tcm Name
索拉姆
Tcm Name2
SUO LA MU
Mol2 Path
/TCM_database/2007_3d_all/21396.mol2
Reference
4378
Num Hdonors
2
Tcm Name En
Prinos-like Salacia
Drug Likeness
0.534
Num Hacceptors
4
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)([C@@H](C1=O)O)C
Canonical Smiles
CC1CC2C(CCC3(C2(CCC4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(C(C1=O)O)C
Herb Alias Names
Tingenin B22-Hydroxytingenone50656-68-322beta-Hydroxytingenone22 beta-hydroxytingenone(6aS,6bS,8aR,9S,11R,12aS,14aR)-3,9-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dioneD:A-Friedo-24,30-dinoroleana-1(10),3,5,7-tetraene-2,21-dione, 3,22-dihydroxy-, (20beta,22beta)-SCHEMBL20957640DTXSID80964893AKOS040746410
Molecular Weight
436.260
Molecular Weight
436.6 g/mol
Molecular Formula
C28H36O4
Molecular Formula
C28H36O4
Molecular Formula
C28H36O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.877
Quantitative Estimate Of Drug Likeness（Qed）
0.542