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
- 25322
- Core Entity Id
- 31338
- Source Entity Count
- 1
- Preferred Name
- Machaerinic acid lactone
- Name En
- Pubchem Id
- 21594250
- Smiles Canonical
- CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC26CC1OC6=O)C)C)(C)C)O)C)C
- Molecular Formula
- C30H46O3
- Molecular Weight
- 454.6950
- Inchikey
- PWZMNBAVCHYMBK-FMMUPTMQSA-N
- Inchi
- InChI=1S/C30H46O3/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19)17-23(25)33-24(30)32/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,27-,28+,29+,30+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@]56[C@H]4CC([C@H](C5)OC6=O)(C)C)C)C)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 6.6843
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Machaerinic Acid Lactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Machaerinic acid lactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Machaerinic acid lactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Machaerinic acid lactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
machaerinic acid lactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Hydroxycoriaceolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxycoriaceolide
Role
alias
Source
HERB_v2
Preferred
No
Name
6987-78-6
Role
alias
Source
HERB_v2
Preferred
No
Name
6987-78-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50220155
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50220155
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-28-oic acid, 3,21-dihydroxy-, gamma-lactone, (3beta,21beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-28-oic acid, 3,21-dihydroxy-, gamma-lactone, (3beta,21beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
machaerinicacid lactone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Hydroxycoriaceolide6987-78-6DTXSID50220155Olean-12-en-28-oic acid, 3,21-dihydroxy-, gamma-lactone, (3beta,21beta)-machaerinicacid lactone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034090
Npass
NPC84113
Tcmid
1328131469
Sym Map
SMIT25228
Pub Chem
21594250
Tcmbank
TCMBANKIN036661
Etcm Ingredient
Machaerinic acid lactone
Itcmdb Generated
ITX-INGREDIENT-07F8EDCFDC51ITX-INGREDIENT-847AA6712505
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H46O3/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19)17-23(25)33-24(30)32/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,27-,28+,29+,30+/m0/s1
Mol Wt
454.6950000000003
Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC26CC1OC6=O)C)C)(C)C)O)C)C
Mol Log P
6.684300000000009
Version
v2
In Ch Ikey
PWZMNBAVCHYMBK-FMMUPTMQSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.328
Num Hacceptors
3
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@]56[C@H]4CC([C@H](C5)OC6=O)(C)C)C)C)(C)C)O
Canonical Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC26CC1OC6=O)C)C)(C)C)O)C)C
Herb Alias Names
3-HydroxycoriaceolideOlean-12-en-28-oic acid, 3,21-dihydroxy-, gamma-lactone, (3beta,21beta)-6987-78-6DTXSID50220155
Molecular Weight
454.340
Molecular Weight
454.7 g/mol
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.762
Quantitative Estimate Of Drug Likeness（Qed）
0.328