Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39006
- Core Entity Id
- 69705
- Source Entity Count
- 1
- Preferred Name
- 17alpha-neriifolin
- Name En
- Pubchem Id
- 10482251
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O
- Molecular Formula
- C30H46O8
- Molecular Weight
- 534.6900
- Inchikey
- VPUNMTHWNSJUOG-SIMHPCIKSA-N
- Inchi
- InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20-,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@H]5C6=CC(=O)OC6)O)C)C)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1102
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
17alpha-neriifolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
17alpha-neriifolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
17
Role
alias
Source
HERB_v2
Preferred
No
Name
17|A-Neriifolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,17-Card-20(22)-enolide, 3-[(6-deoxy-3-O-methyl--L-glucopyranosyl)oxy]-14-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,17-Card-20(22)-enolide, 3-[(6-deoxy-3-O-methyl--L-glucopyranosyl)oxy]-14-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7044-31-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
7044-31-7
Role
alias
Source
HERB_v2
Preferred
No
Name
A-Neriifolin
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032961699
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032961699
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0017266
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0017266
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-49125
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-49125
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8981
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8981
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1605
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1605
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1717|A-Neriifolin3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one5,17-Card-20(22)-enolide, 3-[(6-deoxy-3-O-methyl--L-glucopyranosyl)oxy]-14-hydroxy-7044-31-7A-NeriifolinAKOS032961699CS-0017266DA-49125FS-8981HY-N1605
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001989
Tcmid
15486
Tcm Id
19372
Pub Chem
10482251
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20-,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1
Mol Wt
534.6900000000004
Mol Log P
3.110200000000002
In Ch Ikey
VPUNMTHWNSJUOG-SIMHPCIKSA-N
Num Hdonors
3
Drug Likeness
0.372
Num Hacceptors
8
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@H]5C6=CC(=O)OC6)O)C)C)O)OC)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O
Herb Alias Names
7044-31-717|A-Neriifolin3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-oneHY-N1605AKOS032961699FS-8981DA-49125CS-00172665,17-Card-20(22)-enolide, 3-[(6-deoxy-3-O-methyl--L-glucopyranosyl)oxy]-14-hydroxy-
Molecular Formula
C30H46O8
Num Rotatable Bonds
4