Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22477
- Core Entity Id
- 28168
- Source Entity Count
- 1
- Preferred Name
- Isocephalotaxinone
- Name En
- Pubchem Id
- 10403286
- Smiles Canonical
- COC1=C2C3=CC4=C(C=C3CCN5C2(CCC5)CC1=O)OCO4
- Molecular Formula
- C18H19NO4
- Molecular Weight
- 313.3530
- Inchikey
- WFWGZFCOGHDGAJ-SFHVURJKSA-N
- Inchi
- InChI=1S/C18H19NO4/c1-21-17-13(20)9-18-4-2-5-19(18)6-3-11-7-14-15(23-10-22-14)8-12(11)16(17)18/h7-8H,2-6,9-10H2,1H3/t18-/m0/s1
- Isomeric Smiles
- COC1=C2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)CC1=O)OCO4
- Cas Id
- Ob Score
- Mol Logp
- 2.1363
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isocephalotaxinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isocephalotaxinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isocephalotaxinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isocephalotaxinone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030568
Npass
NPC236431
Tcmid
11314
Pub Chem
10403286
Tcmbank
TCMBANKIN036481
Etcm Ingredient
Isocephalotaxinone
Itcmdb Generated
ITX-INGREDIENT-FE9B2A3C35AC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H19NO4/c1-21-17-13(20)9-18-4-2-5-19(18)6-3-11-7-14-15(23-10-22-14)8-12(11)16(17)18/h7-8H,2-6,9-10H2,1H3/t18-/m0/s1
Mol Wt
313.353
Smiles
COC1=C2C3=CC4=C(C=C3CCN5C2(CCC5)CC1=O)OCO4
Mol Log P
2.136299999999999
In Ch Ikey
WFWGZFCOGHDGAJ-SFHVURJKSA-N
Num Hdonors
0
Drug Likeness
0.795
Num Hacceptors
5
Isomeric Smiles
COC1=C2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)CC1=O)OCO4
Canonical Smiles
COC1=C2C3=CC4=C(C=C3CCN5C2(CCC5)CC1=O)OCO4
Molecular Weight
313.130
Molecular Formula
C18H19NO4
Molecular Formula
C18H19NO4
Molecular Formula
C18H19NO4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.823
Quantitative Estimate Of Drug Likeness（Qed）
0.795