IngredientID 5092

3-o-p-aminobenzoyl-29-o-benzoylmultiflora-8-ene-3alpha,7beta,29-triol

C44H59NO5

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: 5092
Core Entity Id: 8850
Source Entity Count: 1
Preferred Name: 3-o-p-aminobenzoyl-29-o-benzoylmultiflora-8-ene-3alpha,7beta,29-triol
Name En
Pubchem Id: 15475404
Smiles Canonical: CC1(C(CCC2(C1CC(C3=C2CCC4(C3(CCC5(C4CC(CC5)(C)COC(=O)C6=CC=CC=C6)C)C)C)O)C)OC(=O)C7=CC=C(C=C7)N)C
Molecular Formula: C44H59NO5
Molecular Weight: 681.9580
Inchikey: PRAFKBSUIBLSSV-DUVCPVCPSA-N
Inchi: InChI=1S/C44H59NO5/c1-39(2)33-25-32(46)36-31(42(33,5)19-18-35(39)50-38(48)29-13-15-30(45)16-14-29)17-20-43(6)34-26-40(3,21-22-41(34,4)23-24-44(36,43)7)27-49-37(47)28-11-9-8-10-12-28/h8-16,32-35,46H,17-27,45H2,1-7H3/t32-,33-,34+,35+,40+,41+,42+,43-,44+/m0/s1
Isomeric Smiles: C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)[C@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C6=CC=C(C=C6)N)C)O)C)(C)COC(=O)C7=CC=CC=C7
Cas Id
Ob Score
Mol Logp: 9.5678
Num H Donors: 2
Num H Acceptors: 6
Num Rotatable Bonds: 5
Drug Likeness: 0.1850
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

3-O-p-Aminobenzoyl-29-O-benzoylmultiflora-8-ene-3-alpha,7-beta,29-triol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3-o-p-aminobenzoyl-29-o-benzoylmultiflora-8-ene-3alpha,7beta,29-triol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3-o-p-aminobenzoyl-29-o-benzoylmultiflora-8-ene-3alpha,7beta,29-triol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

3-O-p-Aminobenzoyl-29-O-benzoylmultiflora-8-ene-3-alpha,7-beta,29-triol

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN009372

Npass

NPC110703

Tcmid

1044

Pub Chem

15475404

Etcm Ingredient

3-O-p-Aminobenzoyl-29-O-benzoylmultiflora-8-ene-3-alpha,7-beta,29-triol

Itcmdb Generated

ITX-INGREDIENT-210E06371B65

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C44H59NO5/c1-39(2)33-25-32(46)36-31(42(33,5)19-18-35(39)50-38(48)29-13-15-30(45)16-14-29)17-20-43(6)34-26-40(3,21-22-41(34,4)23-24-44(36,43)7)27-49-37(47)28-11-9-8-10-12-28/h8-16,32-35,46H,17-27,45H2,1-7H3/t32-,33-,34+,35+,40+,41+,42+,43-,44+/m0/s1

Mol Wt

681.9580000000002

Mol Log P

9.5678

In Ch Ikey

PRAFKBSUIBLSSV-DUVCPVCPSA-N

Num Hdonors

Drug Likeness

0.185

Num Hacceptors

Isomeric Smiles

C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)[C@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C6=CC=C(C=C6)N)C)O)C)(C)COC(=O)C7=CC=CC=C7

Canonical Smiles

CC1(C(CCC2(C1CC(C3=C2CCC4(C3(CCC5(C4CC(CC5)(C)COC(=O)C6=CC=CC=C6)C)C)C)O)C)OC(=O)C7=CC=C(C=C7)N)C

Molecular Weight

681.440

Molecular Formula

C44H59NO5

Molecular Formula

C44H59NO5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.961

Quantitative Estimate Of Drug Likeness（Qed）

0.185