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
- 10819
- Core Entity Id
- 15188
- Source Entity Count
- 1
- Preferred Name
- Ange-olide
- Name En
- Pubchem Id
- 54607915
- Smiles Canonical
- CCCC=C1C23CCC(C=C2C(=O)O1)C(C34C5=C(C=CCC5)C(=O)O4)CCC
- Molecular Formula
- C24H28O4
- Molecular Weight
- 380.4840
- Inchikey
- DZMFTLLDUYBHLI-FSEWZPIJSA-N
- Inchi
- InChI=1S/C24H28O4/c1-3-5-11-20-23-13-12-15(14-19(23)22(26)27-20)17(8-4-2)24(23)18-10-7-6-9-16(18)21(25)28-24/h6,9,11,14-15,17H,3-5,7-8,10,12-13H2,1-2H3/b20-11+/t15-,17+,23+,24+/m1/s1
- Isomeric Smiles
- CCC/C=C/1\[C@]23CC[C@H](C=C2C(=O)O1)[C@@H]([C@]34C5=C(C=CCC5)C(=O)O4)CCC
- Cas Id
- Ob Score
- Mol Logp
- 4.9221
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ange-olide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ange-olide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ange-olide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2E,7R,8S,9S)-2-butylidene-8-propylspiro[3-oxatricyclo[5.2.2.01,5]undec-5-ene-9,3'-4,5-dihydro-2-benzofuran]-1',4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2E,7R,8S,9S)-2-butylidene-8-propylspiro[3-oxatricyclo[5.2.2.01,5]undec-5-ene-9,3'-4,5-dihydro-2-benzofuran]-1',4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2E,7R,8S,9S)-2-butylidene-8-propylspiro[3-oxatricyclo[5.2.2.01,5]undec-5-ene-9,3'-4,5-dihydro-2-benzouran]-1',4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2E,7R,8S,9S)-2-butylidene-8-propylspiro[3-oxatricyclo[5.2.2.01,5]undec-5-ene-9,3'-4,5-dihydro-2-benzouran]-1',4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3'E,3a'S,6'R,8'S)-3'-Butylidene-8'-propyl-5',6,6',7-tetrahydro-3H,3'H-spiro[2-benzofuran-1,9'-[3a,6]ethano[2]benzofuran]-1',3(4'H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3'E,3a'S,6'R,8'S)-3'-Butylidene-8'-propyl-5',6,6',7-tetrahydro-3H,3'H-spiro[2-benzofuran-1,9'-[3a,6]ethano[2]benzofuran]-1',3(4'H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
81957-73-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
81957-73-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Angeolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Angeolide
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175020
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175020
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70714622
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70714622
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 382181
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 382181
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2E,7R,8S,9S)-2-butylidene-8-propylspiro[3-oxatricyclo[5.2.2.01,5]undec-5-ene-9,3'-4,5-dihydro-2-benzofuran]-1',4-dione(1S,2E,7R,8S,9S)-2-butylidene-8-propylspiro[3-oxatricyclo[5.2.2.01,5]undec-5-ene-9,3'-4,5-dihydro-2-benzouran]-1',4-dione(1S,3'E,3a'S,6'R,8'S)-3'-Butylidene-8'-propyl-5',6,6',7-tetrahydro-3H,3'H-spiro[2-benzofuran-1,9'-[3a,6]ethano[2]benzofuran]-1',3(4'H)-dione81957-73-5AngeolideCHEBI:175020DTXSID70714622NSC 382181
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016121
Tcmid
37813
Pub Chem
54607915
Tcmbank
TCMBANKIN014095
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H28O4/c1-3-5-11-20-23-13-12-15(14-19(23)22(26)27-20)17(8-4-2)24(23)18-10-7-6-9-16(18)21(25)28-24/h6,9,11,14-15,17H,3-5,7-8,10,12-13H2,1-2H3/b20-11+/t15-,17+,23+,24+/m1/s1
Mol Wt
380.4840000000003
Smiles
CCCC=C1C23CCC(C=C2C(=O)O1)C(C34C5=C(C=CCC5)C(=O)O4)CCC
Mol Log P
4.922100000000005
In Ch Ikey
DZMFTLLDUYBHLI-FSEWZPIJSA-N
Num Hdonors
0
Drug Likeness
0.65
Num Hacceptors
4
Isomeric Smiles
CCC/C=C/1\[C@]23CC[C@H](C=C2C(=O)O1)[C@@H]([C@]34C5=C(C=CCC5)C(=O)O4)CCC
Canonical Smiles
CCCC=C1C23CCC(C=C2C(=O)O1)C(C34C5=C(C=CCC5)C(=O)O4)CCC
Herb Alias Names
AngeolideNSC 38218181957-73-5(1S,3'E,3a'S,6'R,8'S)-3'-Butylidene-8'-propyl-5',6,6',7-tetrahydro-3H,3'H-spiro[2-benzofuran-1,9'-[3a,6]ethano[2]benzofuran]-1',3(4'H)-dioneNSC382181DTXSID70714622CHEBI:175020NSC-382181(1S,2E,7R,8S,9S)-2-butylidene-8-propylspiro[3-oxatricyclo[5.2.2.01,5]undec-5-ene-9,3'-4,5-dihydro-2-benzofuran]-1',4-dione(1S,2E,7R,8S,9S)-2-butylidene-8-propylspiro[3-oxatricyclo[5.2.2.01,5]undec-5-ene-9,3'-4,5-dihydro-2-benzouran]-1',4-dione
Molecular Weight
380.5 g/mol
Molecular Formula
C24H28O4
Molecular Formula
C24H28O4
Num Rotatable Bonds
4