ITCMDBv1
IngredientID 27498

Neriifolin

C30H46O8

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Herb: 4Ingredient: 1Target: 2Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27498
Core Entity Id
33752
Source Entity Count
1
Preferred Name
Neriifolin
Name En
Pubchem Id
441867
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-BAOINKAISA-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
115.0000
Molecular Volume
Alogp

Names

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

Name
(-)-17beta-neriifolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-17beta-neriifolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
17beta-neriifolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neriifolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neriifolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
neriifolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17beta-Neriifolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
17beta-Neriifolin
Role
alias
Source
HERB_v2
Preferred
No
Name
466-07-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
466-07-9
Role
alias
Source
HERB_v2
Preferred
No
Name
5RD2ADS9WV
Role
alias
Source
HERB_v2
Preferred
No
Name
5RD2ADS9WV
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7522
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7522
Role
alias
Source
HERB_v2
Preferred
No
Name
Digitoxigenin + thevetose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Digitoxigenin + thevetose
Role
alias
Source
HERB_v2
Preferred
No
Name
Digitoxigenin + thevetose [German]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Digitoxigenin + thevetose [German]
Role
alias
Source
HERB_v2
Preferred
No
Name
Digitoxigenin 3-(alpha-L-thevetoside)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Digitoxigenin 3-(alpha-L-thevetoside)
Role
alias
Source
HERB_v2
Preferred
No
Name
NERIIFOLIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
NERIIFOLIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neriifolin
Role
alias
Source
HERB_v2
Preferred
No
Name
Neriifolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5RD2ADS9WV
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5RD2ADS9WV
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-17beta-neriifolin17beta-neriifolin466-07-95RD2ADS9WVCHEBI:7522Digitoxigenin + thevetoseDigitoxigenin + thevetose [German]Digitoxigenin 3-(alpha-L-thevetoside)NERIIFOLIN [MI]UNII-5RD2ADS9WV

Cross References

Trusted external identifiers retained for this final record.

Cas
466-07-9
Herb
HBIN001997HBIN001998HBIN036787
Npass
NPC109448
Tcmid
1548525413
Tcm Id
1088315764193732339233902339123392
Pub Chem
441867
Tcmbank
TCMBANKIN023995TCMBANKIN044629

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
Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O
Mol Log P
3.110200000000002
In Ch Ikey
VPUNMTHWNSJUOG-BAOINKAISA-N
Mol2 Path
/TCM_database/2003_3d_all/6256.mol2
Reference
4, 5
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
Molecular Weight
0534.68
Molecular Formula
C30H46O8
Molecular Formula
C30H46O8
Num Rotatable Bonds
4