Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26272
- Core Entity Id
- 32392
- Source Entity Count
- 1
- Preferred Name
- Methyl helicterilate
- Name En
- Pubchem Id
- 128136
- Smiles Canonical
- CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)OC)COC(=O)C6=CC=CC=C6)C)C
- Molecular Formula
- C40H56O6
- Molecular Weight
- 632.8820
- Inchikey
- ZPQZGHAQCJAOQE-YHMSRXDCSA-N
- Inchi
- InChI=1S/C40H56O6/c1-26(41)46-32-17-18-37(6)30(36(32,4)5)16-19-38(7)31(37)15-14-28-29-24-35(2,3)20-21-39(29,34(43)44-8)22-23-40(28,38)25-45-33(42)27-12-10-9-11-13-27/h9-14,29-32H,15-25H2,1-8H3/t29-,30-,31+,32-,37-,38+,39-,40-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)COC(=O)C6=CC=CC=C6)C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.7299
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl helicterilate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl helicterilate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl helicterilate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl helicterilate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
102637-01-4
Role
alias
Source
HERB_v2
Preferred
No
Name
102637-01-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40907963
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40907963
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3-(acetyloxy)-27-(benzoyloxy)olean-12-en-28-oate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3-(acetyloxy)-27-(benzoyloxy)olean-12-en-28-oate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-en-28-oic acid, 3-(acetyloxy)-27-(benzoyloxy)-, methyl ester, (3beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-28-oic acid, 3-(acetyloxy)-27-(benzoyloxy)-, methyl ester, (3beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-6a-(benzoyloxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-6a-(benzoyloxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methylhelicterilate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
102637-01-4DTXSID40907963Methyl 3-(acetyloxy)-27-(benzoyloxy)olean-12-en-28-oateOlean-12-en-28-oic acid, 3-(acetyloxy)-27-(benzoyloxy)-, methyl ester, (3beta)-methyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-6a-(benzoyloxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylatemethylhelicterilate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035251
Npass
NPC214875
Tcmid
1447231629
Pub Chem
128136
Tcmbank
TCMBANKIN002591
Etcm Ingredient
Methyl helicterilate
Itcmdb Generated
ITX-INGREDIENT-EA8DA77E159B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H56O6/c1-26(41)46-32-17-18-37(6)30(36(32,4)5)16-19-38(7)31(37)15-14-28-29-24-35(2,3)20-21-39(29,34(43)44-8)22-23-40(28,38)25-45-33(42)27-12-10-9-11-13-27/h9-14,29-32H,15-25H2,1-8H3/t29-,30-,31+,32-,37-,38+,39-,40-/m0/s1
Mol Wt
632.8820000000004
Smiles
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)OC)COC(=O)C6=CC=CC=C6)C)C
Mol Log P
8.729900000000006
In Ch Ikey
ZPQZGHAQCJAOQE-YHMSRXDCSA-N
Num Hdonors
0
Drug Likeness
0.184
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)COC(=O)C6=CC=CC=C6)C)C
Canonical Smiles
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)OC)COC(=O)C6=CC=CC=C6)C)C
Herb Alias Names
102637-01-4Olean-12-en-28-oic acid, 3-(acetyloxy)-27-(benzoyloxy)-, methyl ester, (3beta)-methyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-6a-(benzoyloxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylateDTXSID40907963Methyl 3-(acetyloxy)-27-(benzoyloxy)olean-12-en-28-oate
Molecular Weight
632.410
Molecular Weight
632.9 g/mol
Molecular Formula
C40H56O6
Molecular Formula
C40H56O6
Molecular Formula
C40H56O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.555
Quantitative Estimate Of Drug Likeness（Qed）
0.184