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: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14067
- Core Entity Id
- 18804
- Source Entity Count
- 1
- Preferred Name
- Cephalotaxinebeta-n-oxide
- Name En
- Pubchem Id
- 10404434
- Smiles Canonical
- COC1=CC23CCC[N+]2(CCC4=CC5=C(C=C4C3C1O)OCO5)[O-]
- Molecular Formula
- C18H21NO5
- Molecular Weight
- 331.3680
- Inchikey
- AZWNRVNQMXFTSX-AKHDSKFASA-N
- Inchi
- InChI=1S/C18H21NO5/c1-22-15-9-18-4-2-5-19(18,21)6-3-11-7-13-14(24-10-23-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+,19-/m1/s1
- Isomeric Smiles
- COC1=C[C@]23CCC[N@+]2(CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5)[O-]
- Cas Id
- Ob Score
- Mol Logp
- 1.8070
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cephalotaxine -beta-N-oxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cephalotaxinebeta-n-oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cephalotaxinebeta-n-oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S,3S,6R,10R)-4-methoxy-10-oxido-16,18-dioxa-10-azoniapentacyclo(11.7.0.02,6.06,10.015,19)icosa-1(20),4,13,15(19)-tetraen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,6R,10R)-4-methoxy-10-oxido-16,18-dioxa-10-azoniapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
488856-88-8
Role
alias
Source
HERB_v2
Preferred
No
Name
488856-88-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464200
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464200
Role
alias
Source
HERB_v2
Preferred
No
Name
Cephalotaxine I2-N-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cephalotaxine I2-N-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Cephalotaxine b-N-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Cephalotaxine b-N-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
cephalotaxine beta-N-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
cephalotaxine beta-N-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cephalotaxine -alpha-N-oxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cephalotaxinealpha-n-oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S,3S,6R,10S)-4-methoxy-10-oxido-16,18-dioxa-10-azoniapentacyclo(11.7.0.02,6.06,10.015,19)icosa-1(20),4,13,15(19)-tetraen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,6R,10S)-4-methoxy-10-oxido-16,18-dioxa-10-azoniapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517318
Role
alias
Source
HERB_v2
Preferred
No
Name
Cephalotaxine I+--N-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Cephalotaxine a-N-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cephalotaxine alpha-N-oxide
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Cephalotaxine -beta-N-oxide(2S,3S,6R,10R)-4-methoxy-10-oxido-16,18-dioxa-10-azoniapentacyclo(11.7.0.02,6.06,10.015,19)icosa-1(20),4,13,15(19)-tetraen-3-ol(2S,3S,6R,10R)-4-methoxy-10-oxido-16,18-dioxa-10-azoniapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol488856-88-8CHEMBL464200Cephalotaxine I2-N-oxideCephalotaxine b-N-oxidecephalotaxine beta-N-oxideCephalotaxine -alpha-N-oxideCephalotaxinealpha-n-oxide(2S,3S,6R,10S)-4-methoxy-10-oxido-16,18-dioxa-10-azoniapentacyclo(11.7.0.02,6.06,10.015,19)icosa-1(20),4,13,15(19)-tetraen-3-ol(2S,3S,6R,10S)-4-methoxy-10-oxido-16,18-dioxa-10-azoniapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-olCHEMBL517318Cephalotaxine I+--N-oxideCephalotaxine a-N-oxideCephalotaxine alpha-N-oxide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020114HBIN020113
Npass
NPC298186NPC301189
Tcmid
34063405
Pub Chem
10404434637173
Etcm Ingredient
Cephalotaxine -beta-N-oxideCephalotaxine -alpha-N-oxide
Itcmdb Generated
ITX-INGREDIENT-85A490370164ITX-INGREDIENT-2690A5329AAB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H21NO5/c1-22-15-9-18-4-2-5-19(18,21)6-3-11-7-13-14(24-10-23-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+,19-/m1/s1
Mol Wt
331.3680000000001
Mol Log P
1.807
In Ch Ikey
AZWNRVNQMXFTSX-AKHDSKFASA-N
Num Hdonors
1
Drug Likeness
0.628
Num Hacceptors
5
Isomeric Smiles
COC1=C[C@]23CCC[N@+]2(CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5)[O-]
Canonical Smiles
COC1=CC23CCC[N+]2(CCC4=CC5=C(C=C4C3C1O)OCO5)[O-]
Herb Alias Names
cephalotaxine beta-N-oxide(2S,3S,6R,10R)-4-methoxy-10-oxido-16,18-dioxa-10-azoniapentacyclo(11.7.0.02,6.06,10.015,19)icosa-1(20),4,13,15(19)-tetraen-3-ol(2S,3S,6R,10R)-4-methoxy-10-oxido-16,18-dioxa-10-azoniapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-olCephalotaxine b-N-oxideCephalotaxine I2-N-oxideCHEMBL464200488856-88-8
Molecular Weight
331.140
Molecular Formula
C18H21NO5
Molecular Formula
C18H21NO5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.952
Quantitative Estimate Of Drug Likeness（Qed）
0.628