IngredientID 5091

3-o-p-aminobenzoyl-29-o-benzoylmultiflora-7,9(11)-diene-3alpha,29-diol

C44H57NO4

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5091
Core Entity Id: 8849
Source Entity Count: 1
Preferred Name: 3-o-p-aminobenzoyl-29-o-benzoylmultiflora-7,9(11)-diene-3alpha,29-diol
Name En
Pubchem Id: 15475405
Smiles Canonical: CC1(C(CCC2(C1CC=C3C2=CCC4(C3(CCC5(C4CC(CC5)(C)COC(=O)C6=CC=CC=C6)C)C)C)C)OC(=O)C7=CC=C(C=C7)N)C
Molecular Formula: C44H57NO4
Molecular Weight: 663.9430
Inchikey: VKNUHXUEPNYSDN-GJSTXJOSSA-N
Inchi: InChI=1S/C44H57NO4/c1-39(2)34-18-17-33-32(42(34,5)21-20-36(39)49-38(47)30-13-15-31(45)16-14-30)19-22-44(7)35-27-40(3,23-24-41(35,4)25-26-43(33,44)6)28-48-37(46)29-11-9-8-10-12-29/h8-17,19,34-36H,18,20-28,45H2,1-7H3/t34-,35+,36+,40+,41+,42+,43+,44-/m0/s1
Isomeric Smiles: C[C@]12CC[C@@](C[C@H]1[C@@]3(CC=C4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C6=CC=C(C=C6)N)C)[C@]3(CC2)C)C)(C)COC(=O)C7=CC=CC=C7
Cas Id
Ob Score
Mol Logp: 10.3730
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 5
Drug Likeness: 0.2540
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-7,9(11)-diene-3-alpha,29-diol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3-o-p-aminobenzoyl-29-o-benzoylmultiflora-7,9(11)-diene-3alpha,29-diol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3-o-p-aminobenzoyl-29-o-benzoylmultiflora-7,9(11)-diene-3alpha,29-diol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

246248-10-2

Role

alias

Source

itcmdb_public

Preferred

Name

246248-10-2

Role

alias

Source

HERB_v2

Preferred

Name

26-Noroleana-7,9(11)-diene-3,29-diol, 13-methyl-, 3-(4-aminobenzoate) 29-benzoate, (3I+/-,13I+/-,14I(2),20I+/-)-

Role

alias

Source

HERB_v2

Preferred

Name

26-Noroleana-7,9(11)-diene-3,29-diol, 13-methyl-, 3-(4-aminobenzoate) 29-benzoate, (3I+/-,13I+/-,14I(2),20I+/-)-

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID101113435

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID101113435

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

3-O-p-Aminobenzoyl-29-O-benzoylmultiflora-7,9(11)-diene-3-alpha,29-diol246248-10-226-Noroleana-7,9(11)-diene-3,29-diol, 13-methyl-, 3-(4-aminobenzoate) 29-benzoate, (3I+/-,13I+/-,14I(2),20I+/-)-DTXSID101113435

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN009371

Tcmid

1043

Pub Chem

15475405

Etcm Ingredient

3-O-p-Aminobenzoyl-29-O-benzoylmultiflora-7,9(11)-diene-3-alpha,29-diol

Itcmdb Generated

ITX-INGREDIENT-89C1AE1405BC

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C44H57NO4/c1-39(2)34-18-17-33-32(42(34,5)21-20-36(39)49-38(47)30-13-15-31(45)16-14-30)19-22-44(7)35-27-40(3,23-24-41(35,4)25-26-43(33,44)6)28-48-37(46)29-11-9-8-10-12-29/h8-17,19,34-36H,18,20-28,45H2,1-7H3/t34-,35+,36+,40+,41+,42+,43+,44-/m0/s1

Mol Wt

663.9430000000002

Mol Log P

10.37299999999999

In Ch Ikey

VKNUHXUEPNYSDN-GJSTXJOSSA-N

Num Hdonors

Drug Likeness

0.254

Num Hacceptors

Isomeric Smiles

C[C@]12CC[C@@](C[C@H]1[C@@]3(CC=C4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C6=CC=C(C=C6)N)C)[C@]3(CC2)C)C)(C)COC(=O)C7=CC=CC=C7

Canonical Smiles

CC1(C(CCC2(C1CC=C3C2=CCC4(C3(CCC5(C4CC(CC5)(C)COC(=O)C6=CC=CC=C6)C)C)C)C)OC(=O)C7=CC=C(C=C7)N)C

Herb Alias Names

DTXSID101113435246248-10-226-Noroleana-7,9(11)-diene-3,29-diol, 13-methyl-, 3-(4-aminobenzoate) 29-benzoate, (3I+/-,13I+/-,14I(2),20I+/-)-

Molecular Weight

663.430

Molecular Formula

C44H57NO4

Molecular Formula

C44H57NO4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.924

Quantitative Estimate Of Drug Likeness（Qed）

0.254