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
- 30676
- Core Entity Id
- 37278
- Source Entity Count
- 1
- Preferred Name
- Proliferin b
- Name En
- Pubchem Id
- 46217847
- Smiles Canonical
- CCC(=O)OC1C2C(C34COC(C3C(C=CC4OC(=O)C)C(C)(C)OC(=O)C)(C(C2(CC1(C)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C6=CC=CC=C6)C)OC(=O)C
- Molecular Formula
- C45H52O15
- Molecular Weight
- 832.8960
- Inchikey
- KAOAKQUGRHFFFM-IPTJDTAJSA-N
- Inchi
- InChI=1S/C45H52O15/c1-10-33(50)56-36-34-37(55-26(3)47)44-24-53-43(9,35(44)31(41(6,7)58-27(4)48)21-22-32(44)54-25(2)46)40(57-38(51)29-17-13-11-14-18-29)45(34,59-28(5)49)23-42(36,8)60-39(52)30-19-15-12-16-20-30/h11-22,31-32,34-37,40H,10,23-24H2,1-9H3/t31-,32+,34+,35-,36+,37+,40+,42+,43+,44+,45+/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)C5=CC=CC=C5)OC(=O)C)OC(=O)C6=CC=CC=C6)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.2675
- Num H Donors
- 0
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Proliferin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Proliferin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Proliferin b
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-benzoyloxy-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:69727
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69727
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1927844
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1927844
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27138071
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27138071
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5-benzoyloxy-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,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5-benzoyloxy-5,9-dimethyl-4-propanoyloxy-16-oxatetracyclo(7.5.2.01,10.03,7)hexadec-12-en-8-yl) benzoateCHEBI:69727CHEMBL1927844Q27138071[(1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5-benzoyloxy-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
HBIN040805
Npass
NPC121268
Tcmid
36556
Pub Chem
46217847
Tcmbank
TCMBANKIN035196
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C45H52O15/c1-10-33(50)56-36-34-37(55-26(3)47)44-24-53-43(9,35(44)31(41(6,7)58-27(4)48)21-22-32(44)54-25(2)46)40(57-38(51)29-17-13-11-14-18-29)45(34,59-28(5)49)23-42(36,8)60-39(52)30-19-15-12-16-20-30/h11-22,31-32,34-37,40H,10,23-24H2,1-9H3/t31-,32+,34+,35-,36+,37+,40+,42+,43+,44+,45+/m0/s1
Mol Wt
832.8960000000004
Smiles
CCC(=O)OC1C2C(C34COC(C3C(C=CC4OC(=O)C)C(C)(C)OC(=O)C)(C(C2(CC1(C)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C6=CC=CC=C6)C)OC(=O)C
Mol Log P
5.267500000000004
In Ch Ikey
KAOAKQUGRHFFFM-IPTJDTAJSA-N
Num Hdonors
0
Drug Likeness
0.161
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)C5=CC=CC=C5)OC(=O)C)OC(=O)C6=CC=CC=C6)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)C5=CC=CC=C5)OC(=O)C)OC(=O)C6=CC=CC=C6)C)OC(=O)C
Herb Alias Names
CHEBI:69727((1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5-benzoyloxy-5,9-dimethyl-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-benzoyloxy-5,9-dimethyl-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoateCHEMBL1927844Q27138071
Molecular Weight
832.9 g/mol
Molecular Formula
C45H52O15
Molecular Formula
C45H52O15
Num Rotatable Bonds
11