IngredientID 10500

Alphitotic acid

C30H46O4

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Herb: 12Ingredient: 1Target: 5Links: 18

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10500
Core Entity Id: 14832
Source Entity Count: 1
Preferred Name: Alphitotic acid
Name En
Pubchem Id: 10412554
Smiles Canonical: CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)C(=O)O
Molecular Formula: C30H46O4
Molecular Weight: 470.6940
Inchikey: PFCVZKFJHRCLCC-LEBDGTJJSA-N
Inchi: InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,18,20-24,31-32H,1,9-16H2,2-7H3,(H,33,34)/t18-,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1
Isomeric Smiles: CC(=C)[C@@H]1CC[C@]2([C@H]1C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)O
Cas Id
Ob Score: 16.8020
Mol Logp: 5.9804
Num H Donors: 3
Num H Acceptors: 3
Num Rotatable Bonds: 2
Drug Likeness: 0.4270
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

2-alpha,3-alpha-Dihydroxylup-20(29)-en-28-oic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

2alpha,3alpha-dihydroxylup-20(29)-en-28-oicacid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2alpha,3alpha-dihydroxylup-20(29)-en-28-oicacid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2alpha,3beta-dihydroxyl-lup-20(29)-en-28(19)-lactone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2alpha,3beta-dihydroxyl-lup-20(29)-en-28(19)-lactone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2alpha,3beta-dihydroxylup-20(29)-en-28-oic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2alpha,3beta-dihydroxylup-20(29)-en-28-oic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2alpha-hydroxyl betulinic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2alpha-hydroxyl betulinic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Alphitolic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Alphitolic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Alphitolic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Alphitolic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Alphitolic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Alphitotic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Alphitotic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Alphitotic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Alphitotic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

alphitotic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

酸枣仁

Role

TCM_name

Source

TCMBank

Preferred

Name

SUAN ZAO REN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Spine Date Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

19533-92-7

Role

alias

Source

HERB_v2

Preferred

Name

19533-92-7

Role

alias

Source

itcmdb_public

Preferred

Name

2alpha,3beta-dihydroxy-20(29)-lupen-28-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

2alpha,3beta-dihydroxy-20(29)-lupen-28-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

2alpha,3beta-dihydroxylup-20(29)-en-28-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

2alpha,3beta-dihydroxylup-20(29)-en-28-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

2alpha-Hydroxybetulinic acid

Role

alias

Source

HERB_v2

Preferred

Name

2alpha-Hydroxybetulinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

2α,3α-dihydroxylup-20(29)-en-28-oicacid

Role

alias

Source

TCMBank

Preferred

Name

2α,3β-dihydroxyl-lup-20(29)-en-28(19)-lactone

Role

alias

Source

TCMBank

Preferred

Name

Alphitolic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Alphitolic acid

Role

alias

Source

TCMBank

Preferred

Name

Alphitolic acid

Role

alias

Source

HERB_v2

Preferred

Name

Alphitolsaure

Role

alias

Source

itcmdb_public

Preferred

Name

Alphitolsaure

Role

alias

Source

HERB_v2

Preferred

Name

Aophitolic acid

Role

alias

Source

HERB_v2

Preferred

Name

Aophitolic acid

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:67600

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:67600

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL3799289

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL3799289

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL511805

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL511805

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00169506-02_C30H48O4_(2alpha,3beta,5xi,9xi,13xi,18xi)-2,3-Dihydroxylup-20(29)-en-28-oic acid

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

2-alpha,3-alpha-Dihydroxylup-20(29)-en-28-oic acid2alpha,3alpha-dihydroxylup-20(29)-en-28-oicacid2alpha,3beta-dihydroxyl-lup-20(29)-en-28(19)-lactone2alpha,3beta-dihydroxylup-20(29)-en-28-oic acid2alpha-hydroxyl betulinic acidAlphitolic Acid酸枣仁SUAN ZAO RENSpine Date Seed(1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid19533-92-72alpha,3beta-dihydroxy-20(29)-lupen-28-oic acid2alpha-Hydroxybetulinic acid2α,3α-dihydroxylup-20(29)-en-28-oicacid2α,3β-dihydroxyl-lup-20(29)-en-28(19)-lactoneAlphitolsaureAophitolic acidCHEBI:67600CHEMBL3799289CHEMBL511805NCGC00169506-02_C30H48O4_(2alpha,3beta,5xi,9xi,13xi,18xi)-2,3-Dihydroxylup-20(29)-en-28-oic acid

Cross References

Trusted external identifiers retained for this final record.

Cas

19533-92-7

Herb

HBIN005184HBIN005226HBIN005228HBIN005288HBIN015749HBIN015750

Npass

NPC220498NPC488506

Tcmid

2387035560428635952984

Tcmsp

MOL001549MOL007341MOL008627MOL012996

Sym Map

SMIT00112SMIT02536SMIT08798SMIT09882

Tcm Id

6855

Pub Chem

1041255412020561123057684425584944584080

Tcmbank

TCMBANKIN054943TCMBANKIN058701

Etcm Ingredient

2-alpha,3-alpha-Dihydroxylup-20(29)-en-28-oic acidAlphitolic acidAlphitotic acidalphitolicacid

Itcmdb Generated

ITX-INGREDIENT-946F936D2B61ITX-INGREDIENT-C0F96E5025F9ITX-INGREDIENT-C124F994E408ITX-INGREDIENT-CB8741E413E2ITX-INGREDIENT-DAF42688C043ITX-INGREDIENT-E05DA8393F69

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,18,20-24,31-32H,1,9-16H2,2-7H3,(H,33,34)/t18-,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22+,23+,24+,27-,28+,29+,30-/m0/s1InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20-,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1

Mol Wt

470.6940000000002472.7100000000002

Smiles

CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)C(=O)O[C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])([C@@]([H])([C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)O[H])C([H])([H])C3([H])[H ])[C@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]

Mol Log P

5.9804000000000076.060300000000007

Version

v1,v2

In Ch Ikey

PFCVZKFJHRCLCC-LEBDGTJJSA-NPFCVZKFJHRCLCC-PGOIBATFSA-NPFCVZKFJHRCLCC-PJWJAHPMSA-NYVFUWFRLVWFNLF-APCIVXMWSA-N

Ob Score

16.8019620716.801962; 23.38244916.80217.6923.38223.38244923

Suppress

Tcm Name

酸枣仁

Tcm Name2

SUAN ZAO REN

Mol2 Path

/TCM_database/2003_3d_all/338.mol2

Reference

2, 4163, 4545, 5479;2

Num Hdonors

Tcm Name En

Spine Date Seed

Drug Likeness

0.4270.434

Num Hacceptors

Isomeric Smiles

CC(=C)[C@@H]1CC[C@]2([C@H]1C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@@H]([C@@H](C5(C)C)O)O)C)C)C(=O)OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)C(=O)O

Molecule Weight

470.76470.76|472.707

Canonical Smiles

CC(=C)C1CCC2(C1C3=CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)C(=O)OCC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)C(=O)O

Molecular Weight

472.360

Molecular Weight

472.7

Molecule Formula

C30H48O4

Molecular Formula

C30H48O4

Molecular Formula

C30H48O4

Molecular Formula

C30H46O4C30H48O4

Num Rotatable Bonds

Link Ingredient Id

112.0

Fda Maximum Daily Dose (Fdamdd)

0.4080.4180.7190.809

Quantitative Estimate Of Drug Likeness（Qed）

0.427