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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25662
- Core Entity Id
- 31718
- Source Entity Count
- 1
- Preferred Name
- Marinobufagin
- Name En
- Pubchem Id
- 11969465
- Smiles Canonical
- CC12CCC(CC1(CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O)O
- Molecular Formula
- C24H32O5
- Molecular Weight
- 400.5150
- Inchikey
- JMNQTHQLNRILMH-OBBGIPBRSA-N
- Inchi
- InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3732
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Marinobufagin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Marinobufagin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Marinobufagin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
marinobufagin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3KBT25GV2B
Role
alias
Source
HERB_v2
Preferred
No
Name
3KBT25GV2B
Role
alias
Source
itcmdb_public
Preferred
No
Name
470-42-8
Role
alias
Source
HERB_v2
Preferred
No
Name
470-42-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
MARCINOBUFAGIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
MARCINOBUFAGIN
Role
alias
Source
HERB_v2
Preferred
No
Name
Marinobufagenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Marinobufagenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Marinobufogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Marinobufogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 234205
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-234205
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3KBT25GV2B
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3KBT25GV2B
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3KBT25GV2B470-42-85-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-oneMARCINOBUFAGINMarinobufageninMarinobufogeninNSC 234205NSC-234205UNII-3KBT25GV2B
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034491
Npass
NPC280447
Tcmid
31497
Pub Chem
11969465
Tcmbank
TCMBANKIN030876
Etcm Ingredient
Marinobufagin
Itcmdb Generated
ITX-INGREDIENT-B4490353AEA2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1
Mol Wt
400.5150000000001
Smiles
CC12CCC(CC1(CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O)O
Mol Log P
3.373200000000003
In Ch Ikey
JMNQTHQLNRILMH-OBBGIPBRSA-N
Num Hdonors
2
Drug Likeness
0.706
Num Hacceptors
5
Isomeric Smiles
C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)O
Canonical Smiles
CC12CCC(CC1(CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O)O
Herb Alias Names
Marinobufagenin470-42-8MarinobufogeninMARCINOBUFAGINUNII-3KBT25GV2B3KBT25GV2B5-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-oneNSC 234205NSC-234205
Molecular Weight
400.220
Molecular Weight
400.5 g/mol
Molecular Formula
C24H32O5
Molecular Formula
C24H32O5
Molecular Formula
C24H32O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.929
Quantitative Estimate Of Drug Likeness（Qed）
0.706