ITCMDBv1
IngredientID 21546

Hiyodorilactone b

C22H28O7

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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
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21546
Core Entity Id
27135
Source Entity Count
1
Preferred Name
Hiyodorilactone b
Name En
Pubchem Id
101316962
Smiles Canonical
CC1=CCC(C(=CC2C(C(C1)OC(=O)C(=CCO)C)C(=C)C(=O)O2)C)OC(=O)C
Molecular Formula
C22H28O7
Molecular Weight
404.4590
Inchikey
FOCCASNSHDSZLN-CGZYOCHMSA-N
Inchi
InChI=1S/C22H28O7/c1-12-6-7-17(27-16(5)24)14(3)11-19-20(15(4)22(26)29-19)18(10-12)28-21(25)13(2)8-9-23/h6,8,11,17-20,23H,4,7,9-10H2,1-3,5H3/b12-6+,13-8+,14-11-/t17-,18+,19+,20+/m0/s1
Isomeric Smiles
C/C/1=C\C[C@@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O2)/C)OC(=O)C
Cas Id
Ob Score
Mol Logp
2.5527
Num H Donors
1
Num H Acceptors
7
Num Rotatable Bonds
4
Drug Likeness
0.3330
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Hiyodorilactone B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hiyodorilactone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hiyodorilactone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hiyodorilactone b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) (E)-4-hydroxy-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3AR,4R,9S,11as)-9-(acetyloxy)-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca(b)furan-4-yl (2E)-4-hydroxy-2-methylbut-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3AR,4R,9S,11as)-9-(acetyloxy)-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca(b)furan-4-yl (2E)-4-hydroxy-2-methylbut-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
66148-25-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
66148-25-2
Role
alias
Source
HERB_v2
Preferred
No
Name
C09361
Role
alias
Source
HERB_v2
Preferred
No
Name
C09361
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3679
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3679
Role
alias
Source
HERB_v2
Preferred
No
Name
Chromolaenide
Role
alias
Source
HERB_v2
Preferred
No
Name
Chromolaenide
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000034
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000034
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) (E)-4-hydroxy-2-methylbut-2-enoate(3AR,4R,9S,11as)-9-(acetyloxy)-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca(b)furan-4-yl (2E)-4-hydroxy-2-methylbut-2-enoic acid66148-25-2C09361CHEBI:3679ChromolaenideMEGxp0_000034[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN029441
Npass
NPC72534
Tcmid
9570
Tcm Id
228783707
Pub Chem
10131696211953932
Tcmbank
TCMBANKIN038462
Etcm Ingredient
Hiyodorilactone B
Itcmdb Generated
ITX-INGREDIENT-574A34E24331

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C22H28O7/c1-12-6-7-17(27-16(5)24)14(3)11-19-20(15(4)22(26)29-19)18(10-12)28-21(25)13(2)8-9-23/h6,8,11,17-20,23H,4,7,9-10H2,1-3,5H3/b12-6+,13-8+,14-11-/t17-,18+,19+,20+/m0/s1
Mol Wt
404.4590000000002
Smiles
CC1=CCC(C(=CC2C(C(C1)OC(=O)C(=CCO)C)C(=C)C(=O)O2)C)OC(=O)C
Mol Log P
2.552700000000001
In Ch Ikey
FOCCASNSHDSZLN-CGZYOCHMSA-N
Mol2 Path
/TCM_database/2007_3d_all/09571.mol2
Reference
661, 1521
Num Hdonors
1
Drug Likeness
0.333
Num Hacceptors
7
Isomeric Smiles
C/C/1=C\C[C@@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O2)/C)OC(=O)C
Canonical Smiles
CC1=CCC(C(=CC2C(C(C1)OC(=O)C(=CCO)C)C(=C)C(=O)O2)C)OC(=O)C
Herb Alias Names
Chromolaenide66148-25-2[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoateC09361MEGxp0_000034((3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) (E)-4-hydroxy-2-methylbut-2-enoate(3AR,4R,9S,11as)-9-(acetyloxy)-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca(b)furan-4-yl (2E)-4-hydroxy-2-methylbut-2-enoic acid(3AR,4R,9S,11as)-9-(acetyloxy)-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-4-yl (2E)-4-hydroxy-2-methylbut-2-enoic acidCHEBI:3679
Molecular Weight
404.180
Molecular Weight
404.5 g/mol
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.362
Quantitative Estimate Of Drug Likeness（Qed）
0.229