ITCMDBv1
IngredientID 26124

Methyl-7-epiganoderate

C31H46O7

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Herb: 8Ingredient: 1Target: 12Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26124
Core Entity Id
32227
Source Entity Count
1
Preferred Name
Methyl-7-epiganoderate
Name En
Pubchem Id
5319630
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(C(=O)C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(C([H])([H])[C@]([H])(C(OC([H])([H])[H])=O)C([H])([H])[H])=O)C([H])([ H])[C@]2([H])O[H])[C@@]23C([H])([H])[H])=C3[C@]([H])(O[H])C4([H])[H])[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C1=O
Molecular Formula
C31H46O7
Molecular Weight
530.7020
Inchikey
GBFBBVYGZAABTI-GWKZBNLOSA-N
Inchi
InChI=1S/C31H46O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h16-17,19-20,22,24,33,36H,9-15H2,1-8H3/t16?,17?,19-,20?,22?,24?,29+,30-,31?/m1/s1
Isomeric Smiles
CC(CC(=O)CC(C)C(=O)OC)[C@H]1CC(C2([C@@]1(CC(=O)C3=C2C(CC4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O
Cas Id
Ob Score
26.5479
Mol Logp
4.2199
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
6
Drug Likeness
0.4940
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Methyl-7-Epiganoderate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl-7-epiganoderate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl-7-epiganoderate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl-7-epiganoderate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl-7-epiganoderate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
树舌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHU SHE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tongue-on-tree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
AC1NSYD7
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 6-[(10S,13R,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl ganoderate a
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

树舌SHU SHETongue-on-treeAC1NSYD7methyl 6-[(10S,13R,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoatemethyl ganoderate a

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN035055
Npass
NPC260061
Tcmid
14390
Sym Map
SMIT16614
Pub Chem
5319630
Tcmbank
TCMBANKIN052970TCMBANKIN059313
Etcm Ingredient
Methyl-7-epiganoderate
Itcmdb Generated
ITX-INGREDIENT-1BAE2DA6F21EITX-INGREDIENT-462DA555D46CITX-INGREDIENT-BA69EFE02C2E

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C31H46O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h16-17,19-20,22,24,33,36H,9-15H2,1-8H3/t16?,17?,19-,20?,22?,24?,29+,30-,31?/m1/s1
Mol Wt
530.7020000000005
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(C(=O)C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(C([H])([H])[C@]([H])(C(OC([H])([H])[H])=O)C([H])([H])[H])=O)C([H])([ H])[C@]2([H])O[H])[C@@]23C([H])([H])[H])=C3[C@]([H])(O[H])C4([H])[H])[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C1=OCC(CC(=O)CC(C)C(=O)OC)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O
Mol Log P
4.219900000000004
Version
v1,v2
In Ch Ikey
GBFBBVYGZAABTI-GWKZBNLOSA-N
Ob Score
26.547889
Suppress
0
Tcm Name
树舌
Tcm Name2
SHU SHE
Mol2 Path
/TCM_database/2003_3d_all/5650.mol2
Reference
1500
Num Hdonors
2
Tcm Name En
Tongue-on-tree
Drug Likeness
0.494
Num Hacceptors
7
Isomeric Smiles
CC(CC(=O)CC(C)C(=O)OC)[C@H]1CC(C2([C@@]1(CC(=O)C3=C2C(CC4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O
Canonical Smiles
CC(CC(=O)CC(C)C(=O)OC)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O
Molecular Weight
530.320
Molecular Weight
530.7 g/mol
Molecular Formula
C31H46O7
Molecular Formula
C31H46O7
Molecular Formula
C31H46O7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.731
Quantitative Estimate Of Drug Likeness（Qed）
0.507