ITCMDBv1
IngredientID 19664

Nsc90384

C24H34O5

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: 5Ingredient: 1Reference: 2Target: 4Links: 11
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19664
Core Entity Id
25038
Source Entity Count
1
Preferred Name
Nsc90384
Name En
Pubchem Id
259803
Smiles Canonical
CC12CCC(CC1CCC3C2C(CC4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O
Molecular Formula
C24H34O5
Molecular Weight
402.5310
Inchikey
FMTLOAVOGWSPEF-KJRPADTMSA-N
Inchi
InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-21(22)19(26)12-23(2)17(8-10-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17-,18-,19-,21-,22+,23-,24+/m1/s1
Isomeric Smiles
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O
Cas Id
465-11-2
Ob Score
36.3200
Mol Logp
3.2127
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.6710
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Gamabufotalin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gamabufotalin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gamabufotalin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gamabufotalin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nsc90384
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nsc90384
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nsc90384
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
gamabufotalin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
465-11-2
Role
alias
Source
HERB_v2
Preferred
No
Name
465-11-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5HH3KM165O
Role
alias
Source
HERB_v2
Preferred
No
Name
5HH3KM165O
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gamabufagin
Role
alias
Source
HERB_v2
Preferred
No
Name
Gamabufagin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gamabufogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gamabufogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Gamabufotalin
Role
alias
Source
HERB_v2
Preferred
No
Name
Gamabufotalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gammabufotalin
Role
alias
Source
HERB_v2
Preferred
No
Name
Gammabufotalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 90384
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 90384
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5HH3KM165O
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5HH3KM165O
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Gamabufotalin465-11-25-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one5HH3KM165OGamabufaginGamabufogeninGammabufotalinNSC 90384UNII-5HH3KM165O

Cross References

Trusted external identifiers retained for this final record.

Cas
465-11-2
Herb
HBIN027072HBIN027073HBIN037518
Npass
NPC223895NPC295843
Tcmid
23354243938120
Tcmsp
MOL009157
Sym Map
SMIT10324SMIT15449SMIT24041
Tcm Id
42054208
Pub Chem
259803
Tcmbank
TCMBANKIN060093
Itcmdb Generated
ITX-INGREDIENT-ADA733788124

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-21(22)19(26)12-23(2)17(8-10-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17-,18-,19-,21-,22+,23-,24+/m1/s1
Mol Wt
402.5310000000001
Smiles
CC12CCC(CC1CCC3C2C(CC4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O
Mol Log P
3.212700000000003
Version
v1,v2v2
In Ch Ikey
FMTLOAVOGWSPEF-KJRPADTMSA-N
Ob Score
36.3236.3203479136.320348
Suppress
0
Num Hdonors
3
Drug Likeness
0.671
Num Hacceptors
5
Isomeric Smiles
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O
Molecule Weight
402.58
Canonical Smiles
CC12CCC(CC1CCC3C2C(CC4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O
Herb Alias Names
465-11-2GamabufaginGamabufogeninGammabufotalin5-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-oneUNII-5HH3KM165O5HH3KM165ONSC 90384NSC-90384
Molecular Weight
402.5 g/mol
Molecular Formula
C24H34O5
Molecular Formula
C24H34O5
Num Rotatable Bonds
1