Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29041
- Core Entity Id
- 35464
- Source Entity Count
- 1
- Preferred Name
- (?)-pancracine
- Name En
- Pubchem Id
- 443688
- Smiles Canonical
- C1C(C(C=C2C1N3CC2C4=CC5=C(C=C4C3)OCO5)O)O
- Molecular Formula
- C16H17NO4
- Molecular Weight
- 287.3150
- Inchikey
- JKZMYBLUKAMPKM-XUXIUFHCSA-N
- Inchi
- InChI=1S/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/t11-,12-,13-,14-/m0/s1
- Isomeric Smiles
- C1[C@@H]([C@H](C=C2[C@H]1N3C[C@H]2C4=CC5=C(C=C4C3)OCO5)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.7486
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Pancracine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-pancracine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-pancracine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-pancracine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,12R,13S,15S,16S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2(10),3,8,17-tetraene-15,16-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,12R,13S,15S,16S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2(10),3,8,17-tetraene-15,16-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,13S,15S,16S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraene-15,16-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,13S,15S,16S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraene-15,16-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50190647
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50190647
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:31958
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:31958
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3978970
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3978970
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00488799-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00488799-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094294
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094294
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pancracine
Role
alias
Source
HERB_v2
Preferred
No
Name
Pancracine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27114735
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27114735
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Pancracine(1S,12R,13S,15S,16S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2(10),3,8,17-tetraene-15,16-diol(1S,13S,15S,16S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraene-15,16-diolBDBM50190647CHEBI:31958CHEMBL3978970NCGC00488799-01NS00094294PancracineQ27114735
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038755
Npass
NPC43778
Tcmid
16588
Pub Chem
443688
Tcmbank
TCMBANKIN004046
Etcm Ingredient
(-)-Pancracine
Itcmdb Generated
ITX-INGREDIENT-8D101E415D46
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/t11-,12-,13-,14-/m0/s1
Mol Wt
287.3149999999999
Smiles
C1C(C(C=C2C1N3CC2C4=CC5=C(C=C4C3)OCO5)O)O
Mol Log P
0.7485999999999997
In Ch Ikey
JKZMYBLUKAMPKM-XUXIUFHCSA-N
Num Hdonors
2
Drug Likeness
0.69
Num Hacceptors
5
Isomeric Smiles
C1[C@@H]([C@H](C=C2[C@H]1N3C[C@H]2C4=CC5=C(C=C4C3)OCO5)O)O
Canonical Smiles
C1C(C(C=C2C1N3CC2C4=CC5=C(C=C4C3)OCO5)O)O
Herb Alias Names
PancracineCHEMBL3978970(1S,13S,15S,16S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraene-15,16-diolCHEBI:31958BDBM50190647NCGC00488799-01NS00094294Q27114735(1S,12R,13S,15S,16S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2(10),3,8,17-tetraene-15,16-diol
Molecular Weight
287.120
Molecular Formula
C16H17NO4
Molecular Formula
C16H17NO4
Molecular Formula
C16H17NO4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.933
Quantitative Estimate Of Drug Likeness（Qed）
0.690