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
- 29517
- Core Entity Id
- 35991
- Source Entity Count
- 1
- Preferred Name
- Perulactone
- Name En
- Pubchem Id
- 433638
- Smiles Canonical
- CC1C(COC1=O)CC(C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC(=O)C)C)C)O)O
- Molecular Formula
- C30H46O7
- Molecular Weight
- 518.6910
- Inchikey
- ODRFODNLKCBNIK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H46O7/c1-16-18(15-36-27(16)34)12-25(33)30(5,35)24-9-8-22-21-7-6-19-13-20(32)14-26(37-17(2)31)29(19,4)23(21)10-11-28(22,24)3/h6,16,18,20-26,32-33,35H,7-15H2,1-5H3
- Isomeric Smiles
- CC1C(COC1=O)CC(C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC(=O)C)C)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.7790
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Perulactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Perulactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Perulactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
灯笼草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DENG LONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Peruvian Groundcherry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEBI:168071
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:168071
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2005878
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2005878
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-334388
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC334388
Role
alias
Source
HERB_v2
Preferred
No
Name
[17-[2,3-dihydroxy-4-(4-methyl-5-oxooxolan-3-yl)butan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[17-[2,3-dihydroxy-4-(4-methyl-5-oxooxolan-3-yl)butan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
灯笼草DENG LONG CAOPeruvian GroundcherryCHEBI:168071CHEMBL2005878NSC-334388NSC334388[17-[2,3-dihydroxy-4-(4-methyl-5-oxooxolan-3-yl)butan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039329
Npass
NPC59530
Tcmid
16981
Pub Chem
433638
Tcmbank
TCMBANKIN037054
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O7/c1-16-18(15-36-27(16)34)12-25(33)30(5,35)24-9-8-22-21-7-6-19-13-20(32)14-26(37-17(2)31)29(19,4)23(21)10-11-28(22,24)3/h6,16,18,20-26,32-33,35H,7-15H2,1-5H3
Mol Wt
518.6910000000004
Mol Log P
3.779000000000004
In Ch Ikey
ODRFODNLKCBNIK-UHFFFAOYSA-N
Tcm Name
灯笼草
Tcm Name2
DENG LONG CAO
Mol2 Path
/TCM_database/2007_3d_all/16995.mol2
Reference
3187
Num Hdonors
3
Tcm Name En
Peruvian Groundcherry
Drug Likeness
0.375
Num Hacceptors
7
Isomeric Smiles
CC1C(COC1=O)CC(C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC(=O)C)C)C)O)O
Canonical Smiles
CC1C(COC1=O)CC(C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC(=O)C)C)C)O)O
Herb Alias Names
NSC334388CHEMBL2005878CHEBI:168071NSC-334388[17-[2,3-dihydroxy-4-(4-methyl-5-oxooxolan-3-yl)butan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
Molecular Weight
518.7 g/mol
Molecular Formula
C30H46O7
Num Rotatable Bonds
5