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
- 17623
- Core Entity Id
- 22760
- Source Entity Count
- 1
- Preferred Name
- Drupacine
- Name En
- Pubchem Id
- 133645824
- Smiles Canonical
- COC12CC34CCCN3CC(O1)C5=CC6=C(C=C5C4C2O)OCO6
- Molecular Formula
- C18H21NO5
- Molecular Weight
- 331.3680
- Inchikey
- KYTDBKDWDOVRLJ-FLXSYLCISA-N
- Inchi
- InChI=1S/C18H21NO5/c1-21-18-8-17-3-2-4-19(17)7-14(24-18)10-5-12-13(23-9-22-12)6-11(10)15(17)16(18)20/h5-6,14-16,20H,2-4,7-9H2,1H3/t14-,15+,16-,17-,18+/m0/s1
- Isomeric Smiles
- CO[C@]12C[C@]34CCCN3C[C@H](O1)C5=CC6=C(C=C5[C@@H]4[C@@H]2O)OCO6
- Cas Id
- Ob Score
- Mol Logp
- 1.5257
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Drupacine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Drupacine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Drupacine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
drupacine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,11S,12S,13R,15S)-13-methoxy-5,7,21-trioxa-19-azahexacyclo(11.7.1.02,10.04,8.011,15.015,19)henicosa-2,4(8),9-trien-12-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,11S,12S,13R,15S)-13-methoxy-5,7,21-trioxa-19-azahexacyclo[11.7.1.02,10.04,8.011,15.015,19]henicosa-2,4(8),9-trien-12-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,9-Epoxy-4H-cyclopenta(a)(1,3)dioxolo(4,5-h)pyrrolo(2,1-b)(3)benzazepine, cephalotaxine deriv.
Role
alias
Source
HERB_v2
Preferred
No
Name
2,9-Epoxy-4H-cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepine, cephalotaxine deriv.
Role
alias
Source
itcmdb_public
Preferred
No
Name
49686-57-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
49686-57-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Cephalotaxine, 2,11-epoxy-1,2-dihydro-, (2alpha,11alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cephalotaxine, 2,11-epoxy-1,2-dihydro-, (2alpha,11alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cephalotaxine, 7,15-epoxy-7,8-dihydro-, (7.alpha.,15.alpha.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cephalotaxine, 7,15-epoxy-7,8-dihydro-, (7.alpha.,15.alpha.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3786
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3786
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL416842
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL416842
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,11S,12S,13R,15S)-13-methoxy-5,7,21-trioxa-19-azahexacyclo(11.7.1.02,10.04,8.011,15.015,19)henicosa-2,4(8),9-trien-12-ol(1R,11S,12S,13R,15S)-13-methoxy-5,7,21-trioxa-19-azahexacyclo[11.7.1.02,10.04,8.011,15.015,19]henicosa-2,4(8),9-trien-12-ol2,9-Epoxy-4H-cyclopenta(a)(1,3)dioxolo(4,5-h)pyrrolo(2,1-b)(3)benzazepine, cephalotaxine deriv.2,9-Epoxy-4H-cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepine, cephalotaxine deriv.49686-57-9Cephalotaxine, 2,11-epoxy-1,2-dihydro-, (2alpha,11alpha)-Cephalotaxine, 7,15-epoxy-7,8-dihydro-, (7.alpha.,15.alpha.)-HY-N3786SCHEMBL416842
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024505
Tcmid
6607
Pub Chem
13364582421586622
Tcmbank
TCMBANKIN023090
Etcm Ingredient
Drupacine
Itcmdb Generated
ITX-INGREDIENT-BB8316E66B7D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H21NO5/c1-21-18-8-17-3-2-4-19(17)7-14(24-18)10-5-12-13(23-9-22-12)6-11(10)15(17)16(18)20/h5-6,14-16,20H,2-4,7-9H2,1H3/t14-,15+,16-,17-,18+/m0/s1
Mol Wt
331.3680000000001
Smiles
COC12CC34CCCN3CC(O1)C5=CC6=C(C=C5C4C2O)OCO6
Mol Log P
1.5257
In Ch Ikey
KYTDBKDWDOVRLJ-FLXSYLCISA-N
Num Hdonors
1
Drug Likeness
0.842
Num Hacceptors
6
Isomeric Smiles
CO[C@]12C[C@]34CCCN3C[C@H](O1)C5=CC6=C(C=C5[C@@H]4[C@@H]2O)OCO6
Canonical Smiles
COC12CC34CCCN3CC(O1)C5=CC6=C(C=C5C4C2O)OCO6
Herb Alias Names
49686-57-9(1R,11S,12S,13R,15S)-13-methoxy-5,7,21-trioxa-19-azahexacyclo[11.7.1.02,10.04,8.011,15.015,19]henicosa-2,4(8),9-trien-12-olCephalotaxine, 2,11-epoxy-1,2-dihydro-, (2alpha,11alpha)-(1R,11S,12S,13R,15S)-13-methoxy-5,7,21-trioxa-19-azahexacyclo(11.7.1.02,10.04,8.011,15.015,19)henicosa-2,4(8),9-trien-12-olSCHEMBL416842Cephalotaxine, 7,15-epoxy-7,8-dihydro-, (7.alpha.,15.alpha.)-2,9-Epoxy-4H-cyclopenta(a)(1,3)dioxolo(4,5-h)pyrrolo(2,1-b)(3)benzazepine, cephalotaxine deriv.2,9-Epoxy-4H-cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepine, cephalotaxine deriv.HY-N3786
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)
0.896
Quantitative Estimate Of Drug Likeness（Qed）
0.842