IngredientID 51
21alpha-hydroxyserrat-14-en-3beta-yl propanedioicacid monoester
C33H52O5
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 51
- Core Entity Id
- 532
- Source Entity Count
- 1
- Preferred Name
- 21alpha-hydroxyserrat-14-en-3beta-yl propanedioicacid monoester
- Name En
- Pubchem Id
- 11156801
- Smiles Canonical
- CC1(C2CCC3(CC4=CCC5C(C(CCC5(C4CCC3C2(CCC1OC(=O)CC(=O)O)C)C)O)(C)C)C)C
- Molecular Formula
- C33H52O5
- Molecular Weight
- 528.7740
- Inchikey
- FLBONCYMCTVFPW-NMOHVFRFSA-N
- Inchi
- InChI=1S/C33H52O5/c1-29(2)22-10-8-20-19-31(5)15-12-23-30(3,4)26(38-28(37)18-27(35)36)14-17-33(23,7)24(31)11-9-21(20)32(22,6)16-13-25(29)34/h8,21-26,34H,9-19H2,1-7H3,(H,35,36)/t21-,22-,23-,24-,25-,26-,31-,32+,33-/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)OC(=O)CC(=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 7.1653
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
21alpha-hydroxyserrat-14-en-3beta-yl propanedioicacid monoester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
21alpha-hydroxyserrat-14-en-3beta-yl propanedioicacid monoester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003546
Tcmid
10707
Pub Chem
11156801
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H52O5/c1-29(2)22-10-8-20-19-31(5)15-12-23-30(3,4)26(38-28(37)18-27(35)36)14-17-33(23,7)24(31)11-9-21(20)32(22,6)16-13-25(29)34/h8,21-26,34H,9-19H2,1-7H3,(H,35,36)/t21-,22-,23-,24-,25-,26-,31-,32+,33-/m0/s1
Mol Wt
528.7740000000005
Mol Log P
7.165300000000008
In Ch Ikey
FLBONCYMCTVFPW-NMOHVFRFSA-N
Num Hdonors
2
Drug Likeness
0.231
Num Hacceptors
4
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)OC(=O)CC(=O)O)C
Canonical Smiles
CC1(C2CCC3(CC4=CCC5C(C(CCC5(C4CCC3C2(CCC1OC(=O)CC(=O)O)C)C)O)(C)C)C)C
Molecular Formula
C33H52O5
Num Rotatable Bonds
3