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
- 30677
- Core Entity Id
- 37279
- Source Entity Count
- 1
- Preferred Name
- Proliferin c
- Name En
- Pubchem Id
- 46217848
- Smiles Canonical
- CCC(=O)OC1C(CC2(C1C(C34COC(C3C(C=CC4OC(=O)C)C(C)(C)OC(=O)C)(C2OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C)C
- Molecular Formula
- C38H48O13
- Molecular Weight
- 712.7890
- Inchikey
- LYOFMZYFNGVKDZ-HAHDCZOJSA-N
- Inchi
- InChI=1S/C38H48O13/c1-10-28(43)48-30-20(2)18-38(51-24(6)42)29(30)32(47-22(4)40)37-19-45-36(9,34(38)49-33(44)25-14-12-11-13-15-25)31(37)26(35(7,8)50-23(5)41)16-17-27(37)46-21(3)39/h11-17,20,26-27,29-32,34H,10,18-19H2,1-9H3/t20-,26-,27+,29+,30-,31-,32+,34+,36+,37+,38+/m0/s1
- Isomeric Smiles
- CCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[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]2OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.2879
- Num H Donors
- 0
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Proliferin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Proliferin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Proliferin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
((1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-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:69725
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69725
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1927842
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1927842
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27138069
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27138069
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-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,3R,4S,5S,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-4-propanoyloxy-16-oxatetracyclo(7.5.2.01,10.03,7)hexadec-12-en-8-yl) benzoateCHEBI:69725CHEMBL1927842Q27138069[(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-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
HBIN040806
Npass
NPC298547
Tcmid
33112
Pub Chem
46217848
Tcmbank
TCMBANKIN005212
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H48O13/c1-10-28(43)48-30-20(2)18-38(51-24(6)42)29(30)32(47-22(4)40)37-19-45-36(9,34(38)49-33(44)25-14-12-11-13-15-25)31(37)26(35(7,8)50-23(5)41)16-17-27(37)46-21(3)39/h11-17,20,26-27,29-32,34H,10,18-19H2,1-9H3/t20-,26-,27+,29+,30-,31-,32+,34+,36+,37+,38+/m0/s1
Mol Wt
712.7890000000003
Smiles
CCC(=O)OC1C(CC2(C1C(C34COC(C3C(C=CC4OC(=O)C)C(C)(C)OC(=O)C)(C2OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C)C
Mol Log P
4.287900000000003
In Ch Ikey
LYOFMZYFNGVKDZ-HAHDCZOJSA-N
Num Hdonors
0
Drug Likeness
0.202
Num Hacceptors
13
Isomeric Smiles
CCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[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]2OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C)C
Canonical Smiles
CCC(=O)OC1C(CC2(C1C(C34COC(C3C(C=CC4OC(=O)C)C(C)(C)OC(=O)C)(C2OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C)C
Herb Alias Names
CHEBI:69725((1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-4-propanoyloxy-16-oxatetracyclo(7.5.2.01,10.03,7)hexadec-12-en-8-yl) benzoate[(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoateCHEMBL1927842Q27138069
Molecular Weight
712.8 g/mol
Molecular Formula
C38H48O13
Molecular Formula
C38H48O13
Num Rotatable Bonds
9