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
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30547
- Core Entity Id
- 37139
- Source Entity Count
- 1
- Preferred Name
- Praelolide
- Name En
- Pubchem Id
- 14264086
- Smiles Canonical
- CC1C(=O)OC2C13C(C4C(C(CCC45CO5)OC(=O)C)(C(C(C(O3)C(=C)C2Cl)OC(=O)C)OC(=O)C)C)OC(=O)C
- Molecular Formula
- C28H35ClO12
- Molecular Weight
- 599.0290
- Inchikey
- VPXKDKFGKRSWEO-VMNMJZNYSA-N
- Inchi
- InChI=1S/C28H35ClO12/c1-11-18(29)22-28(12(2)25(34)40-22)24(39-16(6)33)21-26(7,17(36-13(3)30)8-9-27(21)10-35-27)23(38-15(5)32)20(19(11)41-28)37-14(4)31/h12,17-24H,1,8-10H2,2-7H3/t12-,17-,18-,19-,20+,21+,22-,23-,24-,26-,27-,28?/m0/s1
- Isomeric Smiles
- C[C@H]1C(=O)O[C@@H]2C13[C@H]([C@@H]4[C@]([C@H](CC[C@]45CO5)OC(=O)C)([C@H]([C@@H]([C@@H](O3)C(=C)[C@@H]2Cl)OC(=O)C)OC(=O)C)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.7748
- Num H Donors
- 0
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Praelolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Praelolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Praelolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
praelolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-Chloro-1,8a-dimethyl-5-methylidene-2-oxotetradecahydrospiro[6,13a-epoxybenzo[4,5]cyclodeca[1,2-b]furan-12,2'-oxirane]-7,8,9,13-tetrayl tetraacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Chloro-1,8a-dimethyl-5-methylidene-2-oxotetradecahydrospiro[6,13a-epoxybenzo[4,5]cyclodeca[1,2-b]furan-12,2'-oxirane]-7,8,9,13-tetrayl tetraacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601006827
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601006827
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(12H-6,13a-epoxybenzo(4,5)cyclodeca(1,2-b)furan-12,2'-oxiran)-2(1H)-one, 7,8,9,13-tetrakis(acetyloxy)-4-chlorododecahydro-1,8a-dimethyl-5-methylene-, (1alpha,3abeta,4alpha,6alpha,7alpha,8beta,8abeta,9alpha,12alpha,12aalpha,13beta,13aalpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(12H-6,13a-epoxybenzo(4,5)cyclodeca(1,2-b)furan-12,2'-oxiran)-2(1H)-one, 7,8,9,13-tetrakis(acetyloxy)-4-chlorododecahydro-1,8a-dimethyl-5-methylene-, (1alpha,3abeta,4alpha,6alpha,7alpha,8beta,8abeta,9alpha,12alpha,12aalpha,13beta,13aalpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-Chloro-1,8a-dimethyl-5-methylidene-2-oxotetradecahydrospiro[6,13a-epoxybenzo[4,5]cyclodeca[1,2-b]furan-12,2'-oxirane]-7,8,9,13-tetrayl tetraacetateDTXSID601006827Spiro(12H-6,13a-epoxybenzo(4,5)cyclodeca(1,2-b)furan-12,2'-oxiran)-2(1H)-one, 7,8,9,13-tetrakis(acetyloxy)-4-chlorododecahydro-1,8a-dimethyl-5-methylene-, (1alpha,3abeta,4alpha,6alpha,7alpha,8beta,8abeta,9alpha,12alpha,12aalpha,13beta,13aalpha)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040635
Npass
NPC475191
Tcmid
17741
Pub Chem
14264086163523
Tcmbank
TCMBANKIN042655
Etcm Ingredient
Praelolide
Itcmdb Generated
ITX-INGREDIENT-5ED3BC424918
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H35ClO12/c1-11-18(29)22-28(12(2)25(34)40-22)24(39-16(6)33)21-26(7,17(36-13(3)30)8-9-27(21)10-35-27)23(38-15(5)32)20(19(11)41-28)37-14(4)31/h12,17-24H,1,8-10H2,2-7H3/t12-,17-,18-,19-,20+,21+,22-,23-,24-,26-,27-,28?/m0/s1
Mol Wt
599.0290000000002
Smiles
CC1C(=O)OC2C13C(C4C(C(CCC45CO5)OC(=O)C)(C(C(C(O3)C(=C)C2Cl)OC(=O)C)OC(=O)C)C)OC(=O)C
Mol Log P
1.7748
In Ch Ikey
VPXKDKFGKRSWEO-VMNMJZNYSA-N
Mol2 Path
/TCM_database/2007_3d_all/17755.mol2
Reference
4411, 4781
Num Hdonors
0
Drug Likeness
0.152
Num Hacceptors
12
Isomeric Smiles
C[C@H]1C(=O)O[C@@H]2C13[C@H]([C@@H]4[C@]([C@H](CC[C@]45CO5)OC(=O)C)([C@H]([C@@H]([C@@H](O3)C(=C)[C@@H]2Cl)OC(=O)C)OC(=O)C)C)OC(=O)C
Canonical Smiles
CC1C(=O)OC2C13C(C4C(C(CCC45CO5)OC(=O)C)(C(C(C(O3)C(=C)C2Cl)OC(=O)C)OC(=O)C)C)OC(=O)C
Herb Alias Names
DTXSID6010068274-Chloro-1,8a-dimethyl-5-methylidene-2-oxotetradecahydrospiro[6,13a-epoxybenzo[4,5]cyclodeca[1,2-b]furan-12,2'-oxirane]-7,8,9,13-tetrayl tetraacetateSpiro(12H-6,13a-epoxybenzo(4,5)cyclodeca(1,2-b)furan-12,2'-oxiran)-2(1H)-one, 7,8,9,13-tetrakis(acetyloxy)-4-chlorododecahydro-1,8a-dimethyl-5-methylene-, (1alpha,3abeta,4alpha,6alpha,7alpha,8beta,8abeta,9alpha,12alpha,12aalpha,13beta,13aalpha)-
Molecular Weight
598.180
Molecular Weight
599 g/mol
Molecular Formula
C28H35ClO12
Molecular Formula
C28H35ClO12
Molecular Formula
C28H35ClO12
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.067
Quantitative Estimate Of Drug Likeness（Qed）
0.152