Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25342
- Core Entity Id
- 31362
- Source Entity Count
- 1
- Preferred Name
- Macrocalyxoformin b
- Name En
- Pubchem Id
- 15922654
- Smiles Canonical
- CC12CCC3C4(C1C(OC2)OC4)C5CCC6CC5(C(=O)C6=C)C(=O)O3
- Molecular Formula
- C20H24O5
- Molecular Weight
- 344.4070
- Inchikey
- QRZAIOQXVJRCBS-OSKYZRHQSA-N
- Inchi
- InChI=1S/C20H24O5/c1-10-11-3-4-12-19(7-11,15(10)21)17(22)25-13-5-6-18(2)8-23-16-14(18)20(12,13)9-24-16/h11-14,16H,1,3-9H2,2H3/t11-,12-,13+,14-,16+,18+,19+,20-/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@H]3[C@]4([C@@H]1[C@@H](OC2)OC4)[C@@H]5CC[C@@H]6C[C@]5(C(=O)C6=C)C(=O)O3
- Cas Id
- Ob Score
- Mol Logp
- 2.2426
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Macrocalyxoformin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Macrocalyxoformin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
macrocalyxoformin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S*,2S*,5R*,8S*,11S*,14R*, 17S*,20R*)-14-Methyl-6-methylene-10,16,18- trioxahexacyclo[12.5.1.1^5,8^.0^1,11^.0^2,8^.0^17,20^]henicosane-7,9-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S*,2S*,5R*,8S*,11S*,14R*, 17S*,20R*)-14-Methyl-6-methylene-10,16,18-trioxahexacyclo(12.5.1.1^5,8^.0^1,11^.0^2,8^.0^17,20^)henicosane-7,9-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,5R,8S,11S,14R,17S,20R)-14-methyl-6-methylidene-10,16,18-trioxahexacyclo(12.5.1.15,8.01,11.02,8.017,20)henicosane-7,9-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,5R,8S,11S,14R,17S,20R)-14-methyl-6-methylidene-10,16,18-trioxahexacyclo(12.5.1.15,8.01,11.02,8.017,20)henicosane-7,9-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
102292-02-4
Role
alias
Source
HERB_v2
Preferred
No
Name
102292-02-4
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S*,2S*,5R*,8S*,11S*,14R*, 17S*,20R*)-14-Methyl-6-methylene-10,16,18- trioxahexacyclo[12.5.1.1^5,8^.0^1,11^.0^2,8^.0^17,20^]henicosane-7,9-dione(1S*,2S*,5R*,8S*,11S*,14R*, 17S*,20R*)-14-Methyl-6-methylene-10,16,18-trioxahexacyclo(12.5.1.1^5,8^.0^1,11^.0^2,8^.0^17,20^)henicosane-7,9-dione(1S,2S,5R,8S,11S,14R,17S,20R)-14-methyl-6-methylidene-10,16,18-trioxahexacyclo(12.5.1.15,8.01,11.02,8.017,20)henicosane-7,9-dione102292-02-4
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034118
Tcmid
13305
Tcm Id
20352
Pub Chem
15922654
Tcmbank
TCMBANKIN047170
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O5/c1-10-11-3-4-12-19(7-11,15(10)21)17(22)25-13-5-6-18(2)8-23-16-14(18)20(12,13)9-24-16/h11-14,16H,1,3-9H2,2H3/t11-,12-,13+,14-,16+,18+,19+,20-/m1/s1
Mol Wt
344.4070000000001
Smiles
CC12CCC3C4(C1C(OC2)OC4)C5CCC6CC5(C(=O)C6=C)C(=O)O3
Mol Log P
2.2426
In Ch Ikey
QRZAIOQXVJRCBS-OSKYZRHQSA-N
Mol2 Path
/TCM_database/2007_3d_all/13312.mol2
Reference
4067
Num Hdonors
0
Drug Likeness
0.383
Num Hacceptors
5
Isomeric Smiles
C[C@@]12CC[C@H]3[C@]4([C@@H]1[C@@H](OC2)OC4)[C@@H]5CC[C@@H]6C[C@]5(C(=O)C6=C)C(=O)O3
Canonical Smiles
CC12CCC3C4(C1C(OC2)OC4)C5CCC6CC5(C(=O)C6=C)C(=O)O3
Herb Alias Names
(1S*,2S*,5R*,8S*,11S*,14R*, 17S*,20R*)-14-Methyl-6-methylene-10,16,18-trioxahexacyclo(12.5.1.1^5,8^.0^1,11^.0^2,8^.0^17,20^)henicosane-7,9-dione(1S*,2S*,5R*,8S*,11S*,14R*, 17S*,20R*)-14-Methyl-6-methylene-10,16,18-trioxahexacyclo[12.5.1.1^5,8^.0^1,11^.0^2,8^.0^17,20^]henicosane-7,9-dione(1S,2S,5R,8S,11S,14R,17S,20R)-14-methyl-6-methylidene-10,16,18-trioxahexacyclo(12.5.1.15,8.01,11.02,8.017,20)henicosane-7,9-dione(1S,2S,5R,8S,11S,14R,17S,20R)-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione(1S*,2S*,5R*,8S*,11S*,14R*, 17S*,20R*)-14-Methyl-6-methylene-10,16,18- trioxahexacyclo[12.5.1.1^5,8^.0^1,11^.0^2,8^.0^17,20^]henicosane-7,9-dione102292-02-4
Molecular Weight
344.4 g/mol
Molecular Formula
C20H24O5
Molecular Formula
C20H24O5
Num Rotatable Bonds
0