IngredientID 30674

Proliferin

C27H40O5

Relationship Network

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Herb: 5Ingredient: 1Target: 4Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30674
Core Entity Id: 37276
Source Entity Count: 1
Preferred Name: Proliferin
Name En
Pubchem Id: 153274274
Smiles Canonical: CC1=CCCC(=CCC2(C(CC=C(C(CC1)O)C)C(=C(C2=O)O)C(C)COC(=O)C)C)C
Molecular Formula: C27H40O5
Molecular Weight: 444.6120
Inchikey: VRGWBRLULZUWAJ-XFFXIZSCSA-N
Inchi: InChI=1S/C27H40O5/c1-17-8-7-9-18(2)14-15-27(6)22(12-11-19(3)23(29)13-10-17)24(25(30)26(27)31)20(4)16-32-21(5)28/h8,11,14,20,22-23,29-30H,7,9-10,12-13,15-16H2,1-6H3/b17-8-,18-14-,19-11-/t20-,22-,23+,27+/m1/s1
Isomeric Smiles: C/C/1=C/CC/C(=C\C[C@]2([C@H](C/C=C(\[C@H](CC1)O)/C)C(=C(C2=O)O)[C@H](C)COC(=O)C)C)/C
Cas Id: 92769-12-5
Ob Score: 7.8700
Mol Logp: 5.7569
Num H Donors: 2
Num H Acceptors: 5
Num Rotatable Bonds: 3
Drug Likeness: 0.4270
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Proliferin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Proliferin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Proliferin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Proliferin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Proliferin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1(3aH)-Cyclopentacyclopentadecenone, 3-(2-(acetyloxy)-1-methylethyl)-4,7,8,9,12,13,16,16a-octahydro-2,7-dihydroxy-6,10,14,16a-tetramethyl-, (3aR-(3(S*),3aR*,5E,7S*,10E,14E,16aS*))-

Role

alias

Source

HERB_v2

Preferred

Name

1(3aH)-Cyclopentacyclopentadecenone, 3-(2-(acetyloxy)-1-methylethyl)-4,7,8,9,12,13,16,16a-octahydro-2,7-dihydroxy-6,10,14,16a-tetramethyl-, (3aR-(3(S*),3aR*,5E,7S*,10E,14E,16aS*))-

Role

alias

Source

itcmdb_public

Preferred

Name

152469-17-5

Role

alias

Source

itcmdb_public

Preferred

Name

152469-17-5

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID001017597

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID001017597

Role

alias

Source

HERB_v2

Preferred

Name

FUSAPROLIFERIN

Role

alias

Source

itcmdb_public

Preferred

Name

FUSAPROLIFERIN

Role

alias

Source

HERB_v2

Preferred

Name

Terpestacin acetate

Role

alias

Source

HERB_v2

Preferred

Name

Terpestacin acetate

Role

alias

Source

itcmdb_public

Preferred

Name

[(2S)-2-[(1S,3Z,7Z,11S,12Z,15R)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl] acetate

Role

alias

Source

HERB_v2

Preferred

Name

[(2S)-2-[(1S,3Z,7Z,11S,12Z,15R)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl] acetate

Role

alias

Source

itcmdb_public

Preferred

Name

proliferin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

1(3aH)-Cyclopentacyclopentadecenone, 3-(2-(acetyloxy)-1-methylethyl)-4,7,8,9,12,13,16,16a-octahydro-2,7-dihydroxy-6,10,14,16a-tetramethyl-, (3aR-(3(S*),3aR*,5E,7S*,10E,14E,16aS*))-152469-17-5DTXSID001017597FUSAPROLIFERINTerpestacin acetate[(2S)-2-[(1S,3Z,7Z,11S,12Z,15R)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl] acetate

Cross References

Trusted external identifiers retained for this final record.

Cas

92769-12-5

Herb

HBIN040803

Tcmid

17890

Tcmsp

MOL013032

Sym Map

SMIT13738SMIT17318

Pub Chem

1532742746442254

Tcmbank

TCMBANKIN025905

Etcm Ingredient

Proliferin

Itcmdb Generated

ITX-INGREDIENT-C45668D19BCA

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C27H40O5/c1-17-8-7-9-18(2)14-15-27(6)22(12-11-19(3)23(29)13-10-17)24(25(30)26(27)31)20(4)16-32-21(5)28/h8,11,14,20,22-23,29-30H,7,9-10,12-13,15-16H2,1-6H3/b17-8-,18-14-,19-11-/t20-,22-,23+,27+/m1/s1

Mol Wt

444.6120000000003

Cas Id

92769-12-5

Smiles

CC1=CCCC(=CCC2(C(CC=C(C(CC1)O)C)C(=C(C2=O)O)C(C)COC(=O)C)C)C

Mol Log P

5.756900000000005

Version

v1,v2

In Ch Ikey

VRGWBRLULZUWAJ-XFFXIZSCSA-N

Ob Score

7.877.8702766757.870277

Suppress

Num Hdonors

Drug Likeness

0.427

Num Hacceptors

Isomeric Smiles

C/C/1=C/CC/C(=C\C[C@]2([C@H](C/C=C(\[C@H](CC1)O)/C)C(=C(C2=O)O)[C@H](C)COC(=O)C)C)/C

Molecule Weight

444.67

Canonical Smiles

CC1=CCCC(=CCC2(C(CC=C(C(CC1)O)C)C(=C(C2=O)O)C(C)COC(=O)C)C)C

Herb Alias Names

Terpestacin acetateFUSAPROLIFERIN152469-17-5[(2S)-2-[(1S,3Z,7Z,11S,12Z,15R)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl] acetate1(3aH)-Cyclopentacyclopentadecenone, 3-(2-(acetyloxy)-1-methylethyl)-4,7,8,9,12,13,16,16a-octahydro-2,7-dihydroxy-6,10,14,16a-tetramethyl-, (3aR-(3(S*),3aR*,5E,7S*,10E,14E,16aS*))-DTXSID001017597

Molecular Weight

444.290

Molecular Weight

444.6 g/mol

Molecular Formula

C27H40O5

Molecular Formula

C27H40O5

Molecular Formula

C27H40O5

Num Rotatable Bonds

Link Ingredient Id

13738.0

Fda Maximum Daily Dose (Fdamdd)

0.918

Quantitative Estimate Of Drug Likeness（Qed）

0.264