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
- 30675
- Core Entity Id
- 37277
- Source Entity Count
- 1
- Preferred Name
- Proliferin a
- Name En
- Pubchem Id
- 46217732
- Smiles Canonical
- CCC(=O)OC1C2C(C34COC(C3C(C=CC4OC(=O)C)C(C)(C)OC(=O)C)(C(C2(CC1(C)OC(=O)C(C)C)OC(=O)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C
- Molecular Formula
- C42H54O15
- Molecular Weight
- 798.8790
- Inchikey
- LOQRPHFDWNYUIW-PPTAVVGOSA-N
- Inchi
- InChI=1S/C42H54O15/c1-12-30(47)53-33-31-34(52-24(5)44)41-21-50-40(11,32(41)28(38(8,9)55-25(6)45)18-19-29(41)51-23(4)43)37(54-36(49)27-16-14-13-15-17-27)42(31,56-26(7)46)20-39(33,10)57-35(48)22(2)3/h13-19,22,28-29,31-34,37H,12,20-21H2,1-11H3/t28-,29+,31+,32-,33+,34+,37+,39+,40+,41+,42+/m0/s1
- Isomeric Smiles
- CCC(=O)O[C@@H]1[C@@H]2[C@H]([C@@]34CO[C@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(C)(C)OC(=O)C)([C@H]([C@]2(C[C@@]1(C)OC(=O)C(C)C)OC(=O)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6097
- Num H Donors
- 0
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Proliferin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Proliferin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Proliferin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
((1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-5-(2-methylpropanoyloxy)-4-propanoyloxy-16-oxatetracyclo(7.5.2.01,10.03,7)hexadec-12-en-8-yl) benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69726
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69726
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1927843
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1927843
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27138070
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27138070
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-5-(2-methylpropanoyloxy)-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-5-(2-methylpropanoyloxy)-4-propanoyloxy-16-oxatetracyclo(7.5.2.01,10.03,7)hexadec-12-en-8-yl) benzoateCHEBI:69726CHEMBL1927843Q27138070[(1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-5-(2-methylpropanoyloxy)-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040804
Npass
NPC279637
Tcmid
33111
Pub Chem
46217732
Tcmbank
TCMBANKIN008050
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H54O15/c1-12-30(47)53-33-31-34(52-24(5)44)41-21-50-40(11,32(41)28(38(8,9)55-25(6)45)18-19-29(41)51-23(4)43)37(54-36(49)27-16-14-13-15-17-27)42(31,56-26(7)46)20-39(33,10)57-35(48)22(2)3/h13-19,22,28-29,31-34,37H,12,20-21H2,1-11H3/t28-,29+,31+,32-,33+,34+,37+,39+,40+,41+,42+/m0/s1
Mol Wt
798.8790000000004
Smiles
CCC(=O)OC1C2C(C34COC(C3C(C=CC4OC(=O)C)C(C)(C)OC(=O)C)(C(C2(CC1(C)OC(=O)C(C)C)OC(=O)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C
Mol Log P
4.609700000000004
In Ch Ikey
LOQRPHFDWNYUIW-PPTAVVGOSA-N
Num Hdonors
0
Drug Likeness
0.171
Num Hacceptors
15
Isomeric Smiles
CCC(=O)O[C@@H]1[C@@H]2[C@H]([C@@]34CO[C@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(C)(C)OC(=O)C)([C@H]([C@]2(C[C@@]1(C)OC(=O)C(C)C)OC(=O)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C
Canonical Smiles
CCC(=O)OC1C2C(C34COC(C3C(C=CC4OC(=O)C)C(C)(C)OC(=O)C)(C(C2(CC1(C)OC(=O)C(C)C)OC(=O)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C
Herb Alias Names
CHEBI:69726((1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-5-(2-methylpropanoyloxy)-4-propanoyloxy-16-oxatetracyclo(7.5.2.01,10.03,7)hexadec-12-en-8-yl) benzoate[(1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-5-(2-methylpropanoyloxy)-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoateCHEMBL1927843Q27138070
Molecular Weight
798.9 g/mol
Molecular Formula
C42H54O15
Molecular Formula
C42H54O15
Num Rotatable Bonds
11