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: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14086
- Core Entity Id
- 18825
- Source Entity Count
- 1
- Preferred Name
- Cerberin
- Name En
- Pubchem Id
- 10031063
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC(=O)C)OC)O
- Molecular Formula
- C32H48O9
- Molecular Weight
- 576.7270
- Inchikey
- UYQMTWMXBKEHJQ-IVHDSYOHSA-N
- Inchi
- InChI=1S/C32H48O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h14,17,20-24,26-29,35-36H,6-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,24+,26-,27+,28-,29-,30-,31+,32-/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)OC(=O)C)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.6810
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cerberin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cerberin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cerberin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cerberin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cerberin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3beta,5beta)-3-[(2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxycard-20(22)-enolide
Role
alias
Source
TCMBank
Preferred
No
Name
1401-88-3
Role
alias
Source
TCMBank
Preferred
No
Name
2'-acetylneriifolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2'-acetylneriifolin
Role
alias
Source
HERB_v2
Preferred
No
Name
2'-acetylneriifolin
Role
alias
Source
TCMBank
Preferred
No
Name
25633-33-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
25633-33-4
Role
alias
Source
TCMBank
Preferred
No
Name
25633-33-4
Role
alias
Source
HERB_v2
Preferred
No
Name
25633-34-5
Role
alias
Source
TCMBank
Preferred
No
Name
3beta-O-(L-2'-O-acetylthevetosyl)-14beta-hydroxy-5beta-card-20(22)-enolide
Role
alias
Source
TCMBank
Preferred
No
Name
Acetylneriifolin
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetylneriifolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
C19984
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:75049
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:75049
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:75049
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL554969
Role
alias
Source
TCMBank
Preferred
No
Name
Cerberin
Role
alias
Source
TCMBank
Preferred
No
Name
KW5A155S64
Role
alias
Source
TCMBank
Preferred
No
Name
KW5A155S64
Role
alias
Source
itcmdb_public
Preferred
No
Name
KW5A155S64
Role
alias
Source
HERB_v2
Preferred
No
Name
Neriifolin-monoacetat
Role
alias
Source
TCMBank
Preferred
No
Name
Pveneniferin
Role
alias
Source
TCMBank
Preferred
No
Name
Pveneniferin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pveneniferin
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL868106
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-KW5A155S64
Role
alias
Source
TCMBank
Preferred
No
Name
Veneniferin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Veneniferin
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4R,5S,6S)-5-hydroxy-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4R,5S,6S)-5-hydroxy-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3S,4S,5S,6R)-5-Hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3S,4S,5S,6R)-5-Hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3beta,5beta)-3-[(2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxycard-20(22)-enolide1401-88-32'-acetylneriifolin25633-33-425633-34-53beta-O-(L-2'-O-acetylthevetosyl)-14beta-hydroxy-5beta-card-20(22)-enolideAcetylneriifolinC19984CHEBI:75049CHEMBL554969KW5A155S64Neriifolin-monoacetatPveneniferinSCHEMBL868106UNII-KW5A155S64Veneniferin[(2R,3S,4R,5S,6S)-5-hydroxy-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate[(2S,3S,4S,5S,6R)-5-Hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020134
Npass
NPC93883
Tcmid
3416
Sym Map
SMIT14621
Tcm Id
210632106424558245595810
Pub Chem
10031063
Tcmbank
TCMBANKIN035233
Etcm Ingredient
Cerberin
Itcmdb Generated
ITX-INGREDIENT-E5F357796DB1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C32H48O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h14,17,20-24,26-29,35-36H,6-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,24+,26-,27+,28-,29-,30-,31+,32-/m0/s1
Mol Wt
576.7270000000004
Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC(=O)C)OC)O
Mol Log P
3.681000000000003
Version
v1,v2
In Ch Ikey
UYQMTWMXBKEHJQ-IVHDSYOHSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.373
Num Hacceptors
9
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)OC(=O)C)OC)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC(=O)C)OC)O
Herb Alias Names
25633-33-42'-acetylneriifolin[(2R,3S,4R,5S,6S)-5-hydroxy-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetateCHEBI:75049KW5A155S64[(2S,3S,4S,5S,6R)-5-Hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetatePveneniferinVeneniferinAcetylneriifolin
Molecular Weight
576.330
Molecular Weight
576.7 g/mol
Molecule Formula
C32H48O9
Molecular Formula
C32H48O9
Molecular Formula
C32H48O9
Molecular Formula
C32H48O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.916
Quantitative Estimate Of Drug Likeness（Qed）
0.339