Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37738
- Core Entity Id
- 58467
- Source Entity Count
- 1
- Preferred Name
- 11-hydroxycephalotaxine
- Name En
- Pubchem Id
- 285343
- Smiles Canonical
- COC1=CC23CCCN2CC(C4=CC5=C(C=C4C3C1O)OCO5)O
- Molecular Formula
- C18H21NO5
- Molecular Weight
- 331.3680
- Inchikey
- SZCHXNLVRKQEGO-XKDXWZMYSA-N
- Inchi
- InChI=1S/C18H21NO5/c1-22-15-7-18-3-2-4-19(18)8-12(20)10-5-13-14(24-9-23-13)6-11(10)16(18)17(15)21/h5-7,12,16-17,20-21H,2-4,8-9H2,1H3/t12-,16+,17+,18-/m0/s1
- Isomeric Smiles
- COC1=C[C@]23CCCN2C[C@@H](C4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2853
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
11-Hydroxycephalotaxine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
11-hydroxycephalotaxine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11-hydroxycephalotaxine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
11-hydroxycephalotaxine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S,3S,6R,12R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraene-3,12-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,6R,12R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraene-3,12-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
15-Hydroxycephalotaxine
Role
alias
Source
HERB_v2
Preferred
No
Name
15-Hydroxycephalotaxine
Role
alias
Source
itcmdb_public
Preferred
No
Name
49686-55-7
Role
alias
Source
HERB_v2
Preferred
No
Name
49686-55-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alkaloid B
Role
alias
Source
HERB_v2
Preferred
No
Name
Alkaloid B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cephalotaxine, (11.alpha.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cephalotaxine, (11.alpha.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cephalotaxine, 15-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cephalotaxine, 15-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30964343
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30964343
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC142197
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC142197
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC166065
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC166065
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3S,6R,12R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraene-3,12-diol15-Hydroxycephalotaxine49686-55-7Alkaloid BCephalotaxine, (11.alpha.)-Cephalotaxine, 15-hydroxy-DTXSID30964343NSC142197NSC166065
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000440
Tcmid
9900
Pub Chem
285343
Tcmbank
TCMBANKIN001044
Etcm Ingredient
11-Hydroxycephalotaxine
Itcmdb Generated
ITX-INGREDIENT-C571AC109AED
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H21NO5/c1-22-15-7-18-3-2-4-19(18)8-12(20)10-5-13-14(24-9-23-13)6-11(10)16(18)17(15)21/h5-7,12,16-17,20-21H,2-4,8-9H2,1H3/t12-,16+,17+,18-/m0/s1
Mol Wt
331.3680000000001
Smiles
COC1=CC23CCCN2CC(C4=CC5=C(C=C4C3C1O)OCO5)O
Mol Log P
1.2853
In Ch Ikey
SZCHXNLVRKQEGO-XKDXWZMYSA-N
Num Hdonors
2
Drug Likeness
0.808
Num Hacceptors
6
Isomeric Smiles
COC1=C[C@]23CCCN2C[C@@H](C4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5)O
Canonical Smiles
COC1=CC23CCCN2CC(C4=CC5=C(C=C4C3C1O)OCO5)O
Herb Alias Names
49686-55-7Cephalotaxine, 15-hydroxy-Alkaloid B(2S,3S,6R,12R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraene-3,12-diol15-HydroxycephalotaxineCephalotaxine, (11.alpha.)-DTXSID30964343NSC142197NSC166065
Molecular Weight
331.140
Molecular Weight
331.4 g/mol
Molecular Formula
C18H21NO5
Molecular Formula
C18H21NO5
Molecular Formula
C18H21NO5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.939
Quantitative Estimate Of Drug Likeness（Qed）
0.808