ITCMDBv1
IngredientID 17789

(e,6r)-2-methyl-6-[(5r,10s,13r,14r,17r)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal

C30H44O2

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17789
Core Entity Id
22944
Source Entity Count
1
Preferred Name
(e,6r)-2-methyl-6-[(5r,10s,13r,14r,17r)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal
Name En
Pubchem Id
13934282
Smiles Canonical
CC(CCC=C(C)C=O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
Molecular Formula
C30H44O2
Molecular Weight
436.6800
Inchikey
RHNFCIPJKSUUES-SPFFTVLFSA-N
Inchi
InChI=1S/C30H44O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,19,21-22,25H,8,10,12-13,15-18H2,1-7H3/b20-9+/t21-,22-,25+,28-,29-,30+/m1/s1
Isomeric Smiles
C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
Cas Id
104700-98-3
Ob Score
14.2528
Mol Logp
7.6423
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
5
Drug Likeness
0.3280
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(E,6R)-2-Methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-Pentamethyl-3-Oxo-1,2,5,6,12,15,16,17-Octahydrocyclopenta[A]Phenanthren-17-Yl]Hept-2-Enal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E,6R)-2-Methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-Pentamethyl-3-Oxo-1,2,5,6,12,15,16,17-Octahydrocyclopenta[A]Phenanthren-17-Yl]Hept-2-Enal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(e,6r)-2-methyl-6-[(5r,10s,13r,14r,17r)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(e,6r)-2-methyl-6-[(5r,10s,13r,14r,17r)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(E,6R)-6-[(5R,10S,13R,14R,17R)-3-keto-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
104700-98-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
104700-98-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760402
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760402
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175522
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175522
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463972
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463972
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401318282
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401318282
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-16007
Role
alias
Source
HERB_v2
Preferred
No
Name
GLXC-16007
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2221
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2221
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL902880
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL902880
Role
alias
Source
itcmdb_public
Preferred
No
Name
ganoderal A
Role
alias
Source
HERB_v2
Preferred
No
Name
ganoderal A
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(E,6R)-6-[(5R,10S,13R,14R,17R)-3-keto-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enal104700-98-3AKOS040760402CHEBI:175522CHEMBL463972DTXSID401318282GLXC-16007HY-N2221SCHEMBL902880ganoderal A

Cross References

Trusted external identifiers retained for this final record.

Cas
104700-98-3
Herb
HBIN024728
Tcmsp
MOL011170
Sym Map
SMIT12101
Pub Chem
1393428273016686
Tcmbank
TCMBANKIN019013
Etcm Ingredient
(E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal
Itcmdb Generated
ITX-INGREDIENT-D7DAF7995228

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H44O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,19,21-22,25H,8,10,12-13,15-18H2,1-7H3/b20-9+/t21-,22-,25+,28-,29-,30+/m1/s1
Mol Wt
436.6800000000003
Cas Id
104700-98-3
Smiles
CC(CCC=C(C)C=O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
Mol Log P
7.642300000000009
Version
v1,v2
In Ch Ikey
RHNFCIPJKSUUES-SPFFTVLFSA-N
Ob Score
14.2527937314.25279414.253
Suppress
0
Num Hdonors
0
Drug Likeness
0.328
Num Hacceptors
2
Isomeric Smiles
C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
Molecule Weight
436.74
Canonical Smiles
CC(CCC=C(C)C=O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
Herb Alias Names
ganoderal A104700-98-3SCHEMBL902880CHEMBL463972CHEBI:175522DTXSID401318282GLXC-16007HY-N2221AKOS040760402
Molecular Weight
436.330
Molecular Weight
436.67
Molecular Formula
C30H44O2
Molecular Formula
C30H44O2
Molecular Formula
C30H44O2
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.855
Quantitative Estimate Of Drug Likeness（Qed）
0.328