Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14068
- Core Entity Id
- 18805
- Source Entity Count
- 1
- Preferred Name
- Cephalotaxinone
- Name En
- Pubchem Id
- 628613
- Smiles Canonical
- COC1=CC23CCCN2CCC4=CC5=C(C=C4C3C1=O)OCO5
- Molecular Formula
- C18H19NO4
- Molecular Weight
- 313.3530
- Inchikey
- VMMVTEUUDORRJX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H19NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16H,2-6,10H2,1H3
- Isomeric Smiles
- COC1=CC23CCCN2CCC4=CC5=C(C=C4C3C1=O)OCO5
- Cas Id
- Ob Score
- Mol Logp
- 2.0026
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cephalotaxinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cephalotaxinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cephalotaxinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cephalotaxinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Methoxy-5,6,9,14b-tetrahydro-4H,12H-cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepin-1(8H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methoxy-5,6,9,14b-tetrahydro-4H,12H-cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepin-1(8H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methoxy-5,6,9,14b-tetrahydro-4H-cyclopenta[a][1,3]dioxolo[4,5-H]pyrrolo[2,1-b][3]benzazepin-1(8H)-one #
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methoxy-5,6,9,14b-tetrahydro-4H-cyclopenta[a][1,3]dioxolo[4,5-H]pyrrolo[2,1-b][3]benzazepin-1(8H)-one #
Role
alias
Source
HERB_v2
Preferred
No
Name
38750-57-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
38750-57-1
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methoxy-16,18-dioxa-10-azapentacyclo(11.7.0.02,6.06,10.015,19)icosa-1(20),4,13,15(19)-tetraen-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cephalotaxine, 3-deoxy-3-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cephalotaxine, 3-deoxy-3-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cephalotaxinone, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cephalotaxinone, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90860317
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90860317
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL22433064
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL22433064
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Methoxy-5,6,9,14b-tetrahydro-4H,12H-cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepin-1(8H)-one2-Methoxy-5,6,9,14b-tetrahydro-4H-cyclopenta[a][1,3]dioxolo[4,5-H]pyrrolo[2,1-b][3]benzazepin-1(8H)-one #38750-57-14-methoxy-16,18-dioxa-10-azapentacyclo(11.7.0.02,6.06,10.015,19)icosa-1(20),4,13,15(19)-tetraen-3-one4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-oneCephalotaxine, 3-deoxy-3-oxo-Cephalotaxinone, (-)-DTXSID90860317SCHEMBL22433064
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020115
Npass
NPC325652
Tcmid
3407
Pub Chem
628613
Tcmbank
TCMBANKIN017780
Etcm Ingredient
Cephalotaxinone
Itcmdb Generated
ITX-INGREDIENT-8F3EF80FC3FE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H19NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16H,2-6,10H2,1H3
Mol Wt
313.3530000000001
Smiles
COC1=CC23CCCN2CCC4=CC5=C(C=C4C3C1=O)OCO5
Mol Log P
2.0026
In Ch Ikey
VMMVTEUUDORRJX-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.794
Num Hacceptors
5
Isomeric Smiles
COC1=CC23CCCN2CCC4=CC5=C(C=C4C3C1=O)OCO5
Canonical Smiles
COC1=CC23CCCN2CCC4=CC5=C(C=C4C3C1=O)OCO5
Herb Alias Names
Cephalotaxinone, (-)-Cephalotaxine, 3-deoxy-3-oxo-4-methoxy-16,18-dioxa-10-azapentacyclo(11.7.0.02,6.06,10.015,19)icosa-1(20),4,13,15(19)-tetraen-3-one4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-oneSCHEMBL22433064DTXSID908603172-Methoxy-5,6,9,14b-tetrahydro-4H,12H-cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepin-1(8H)-one2-Methoxy-5,6,9,14b-tetrahydro-4H-cyclopenta[a][1,3]dioxolo[4,5-H]pyrrolo[2,1-b][3]benzazepin-1(8H)-one #38750-57-1
Molecular Weight
313.130
Molecular Weight
313.3 g/mol
Molecular Formula
C18H19NO4
Molecular Formula
C18H19NO4
Molecular Formula
C18H19NO4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.926
Quantitative Estimate Of Drug Likeness（Qed）
0.794