ITCMDBv1
IngredientID 29392

Penupogenin

C30H40O7

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29392
Core Entity Id
35855
Source Entity Count
1
Preferred Name
Penupogenin
Name En
Pubchem Id
56841085
Smiles Canonical
CC(C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C=CC5=CC=CC=C5)C)O)O)O
Molecular Formula
C30H40O7
Molecular Weight
512.6430
Inchikey
CSSZPOBBUXFMAA-JWBRRKRUSA-N
Inchi
InChI=1S/C30H40O7/c1-19(31)28(34)15-16-30(36)27(28,3)24(37-25(33)10-9-20-7-5-4-6-8-20)18-23-26(2)13-12-22(32)17-21(26)11-14-29(23,30)35/h4-11,19,22-24,31-32,34-36H,12-18H2,1-3H3/b10-9+/t19-,22+,23-,24-,26+,27-,28-,29+,30-/m1/s1
Isomeric Smiles
C[C@H]([C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)/C=C/C5=CC=CC=C5)C)O)O)O
Cas Id
Ob Score
Mol Logp
2.8869
Num H Donors
5
Num H Acceptors
7
Num Rotatable Bonds
4
Drug Likeness
0.2380
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Penupogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Penupogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Penupogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
penupogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((3S,9R,10R,12R,13S,14R,17R)-3,8,14,17-Tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta(a)phenanthren-12-yl) (E)-3-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((3S,9R,10R,12R,13S,14R,17R)-3,8,14,17-Tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta(a)phenanthren-12-yl) (E)-3-phenylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
27526-87-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
27526-87-0
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID60104437
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID60104437
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20181946
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20181946
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pregn-5-ene-3,8,12,14,17,20-hexol, 12-((2E)-3-phenyl-2-propenoate), (3beta,12beta,14beta,17alpha,20S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pregn-5-ene-3,8,12,14,17,20-hexol, 12-((2E)-3-phenyl-2-propenoate), (3beta,12beta,14beta,17alpha,20S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Sarcostin 12-cinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sarcostin 12-cinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((3S,9R,10R,12R,13S,14R,17R)-3,8,14,17-Tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta(a)phenanthren-12-yl) (E)-3-phenylprop-2-enoate27526-87-0DTXCID60104437DTXSID20181946Pregn-5-ene-3,8,12,14,17,20-hexol, 12-((2E)-3-phenyl-2-propenoate), (3beta,12beta,14beta,17alpha,20S)-Sarcostin 12-cinnamate[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039188
Npass
NPC179674
Tcmid
16886
Pub Chem
56841085
Tcmbank
TCMBANKIN032363
Etcm Ingredient
Penupogenin
Itcmdb Generated
ITX-INGREDIENT-60453107A989

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H40O7/c1-19(31)28(34)15-16-30(36)27(28,3)24(37-25(33)10-9-20-7-5-4-6-8-20)18-23-26(2)13-12-22(32)17-21(26)11-14-29(23,30)35/h4-11,19,22-24,31-32,34-36H,12-18H2,1-3H3/b10-9+/t19-,22+,23-,24-,26+,27-,28-,29+,30-/m1/s1
Mol Wt
512.6430000000001
Smiles
CC(C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C=CC5=CC=CC=C5)C)O)O)O
Mol Log P
2.886900000000003
In Ch Ikey
CSSZPOBBUXFMAA-JWBRRKRUSA-N
Num Hdonors
5
Drug Likeness
0.238
Num Hacceptors
7
Isomeric Smiles
C[C@H]([C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)/C=C/C5=CC=CC=C5)C)O)O)O
Canonical Smiles
CC(C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C=CC5=CC=CC=C5)C)O)O)O
Herb Alias Names
Sarcostin 12-cinnamate27526-87-0DTXSID20181946((3S,9R,10R,12R,13S,14R,17R)-3,8,14,17-Tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta(a)phenanthren-12-yl) (E)-3-phenylprop-2-enoate[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate((3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-17-((1R)-1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta(a)phenanthren-12-yl) (E)-3-phenylprop-2-enoateDTXCID60104437Pregn-5-ene-3,8,12,14,17,20-hexol, 12-((2E)-3-phenyl-2-propenoate), (3beta,12beta,14beta,17alpha,20S)-Pregn-5-ene-3,8,12,14,17,20-hexol, 12-((2E)-3-phenyl-2-propenoate), (3beta,12beta,14beta,17alpha,20S)-
Molecular Weight
512.280
Molecular Weight
512.6 g/mol
Molecular Formula
C30H40O7
Molecular Formula
C30H40O7
Molecular Formula
C30H40O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.932
Quantitative Estimate Of Drug Likeness（Qed）
0.238