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
- 16633
- Core Entity Id
- 21656
- Source Entity Count
- 1
- Preferred Name
- Demethylcephalotaxinone
- Name En
- Pubchem Id
- 10086100
- Smiles Canonical
- C1CC23CC(=O)C(=C2C4=CC5=C(C=C4CCN3C1)OCO5)O
- Molecular Formula
- C17H17NO4
- Molecular Weight
- 299.3260
- Inchikey
- FDWVASNYLQYPMN-KRWDZBQOSA-N
- Inchi
- InChI=1S/C17H17NO4/c19-12-8-17-3-1-4-18(17)5-2-10-6-13-14(22-9-21-13)7-11(10)15(17)16(12)20/h6-7,20H,1-5,8-9H2/t17-/m0/s1
- Isomeric Smiles
- C1C[C@]23CC(=O)C(=C2C4=CC5=C(C=C4CCN3C1)OCO5)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0479
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Demethylcephalotaxinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Demethylcephalotaxinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Demethylcephalotaxinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Demethylcephalotaxinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
demethylcephalotaxinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6S)-3-Hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S)-3-Hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761605
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761605
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0024115
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0024115
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3721
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3721
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12745769
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12745769
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6S)-3-Hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-oneAKOS040761605CS-0024115HY-N3721SCHEMBL12745769
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023238
Tcmid
5065
Sym Map
SMIT23459
Pub Chem
10086100101858017
Tcmbank
TCMBANKIN030569
Etcm Ingredient
Demethylcephalotaxinone
Itcmdb Generated
ITX-INGREDIENT-36E5691B0EDCITX-INGREDIENT-AEB2F54B9276
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H17NO4/c19-12-8-17-3-1-4-18(17)5-2-10-6-13-14(22-9-21-13)7-11(10)15(17)16(12)20/h6-7,20H,1-5,8-9H2/t17-/m0/s1
Mol Wt
299.326
Smiles
C1CC23CC(=O)C(=C2C4=CC5=C(C=C4CCN3C1)OCO5)O
Mol Log P
2.047899999999999
Version
v2
In Ch Ikey
FDWVASNYLQYPMN-KRWDZBQOSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.794
Num Hacceptors
5
Isomeric Smiles
C1C[C@]23CC(=O)C(=C2C4=CC5=C(C=C4CCN3C1)OCO5)O
Canonical Smiles
C1CC23CC(=O)C(=C2C4=CC5=C(C=C4CCN3C1)OCO5)O
Herb Alias Names
(6S)-3-Hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-oneSCHEMBL12745769HY-N3721AKOS040761605CS-0024115
Molecular Weight
301.130
Molecular Weight
299.32 g/mol
Molecular Formula
C17H19NO4
Molecular Formula
C17H17NO4
Molecular Formula
C17H17NO4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.916
Quantitative Estimate Of Drug Likeness（Qed）
0.781