IngredientID 31440

Quillaic acid

C30H46O5

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Herb: 5Ingredient: 1Target: 2Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31440
Core Entity Id: 38134
Source Entity Count: 1
Preferred Name: Quillaic acid
Name En
Pubchem Id: 101810
Smiles Canonical: CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)O)C)C(=O)O)C
Molecular Formula: C30H46O5
Molecular Weight: 486.6930
Inchikey: MQUFAARYGOUYEV-UAWZMHPWSA-N
Inchi: InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1
Isomeric Smiles: C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C=O)O
Cas Id: 631-01-6
Ob Score: 13.0680
Mol Logp: 5.3834
Num H Donors: 3
Num H Acceptors: 4
Num Rotatable Bonds: 2
Drug Likeness: 0.3600
Polar Surface Area: 95.0000
Molecular Volume: 362.0000
Alogp: 5.0000

Names

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

Name

Quillaic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Quillaic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Quillaic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Quillaic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Quillaic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

金铁锁

Role

TCM_name

Source

TCMBank

Preferred

Name

JIN TIE SUO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Tuniclike Psammosilene

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3beta,4alpha,16alpha)-3,16-Dihydroxy-23-oxoolean-12-en-28-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(3beta,4alpha,16alpha)-3,16-Dihydroxy-23-oxoolean-12-en-28-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

(4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

631-01-6

Role

alias

Source

HERB_v2

Preferred

Name

631-01-6

Role

alias

Source

itcmdb_public

Preferred

Name

69O8E4G02B

Role

alias

Source

HERB_v2

Preferred

Name

69O8E4G02B

Role

alias

Source

itcmdb_public

Preferred

Name

AC1O3DV5

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:8710

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:8710

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 211-149-8

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 211-149-8

Role

alias

Source

itcmdb_public

Preferred

Name

QUILLAIC ACID [MI]

Role

alias

Source

HERB_v2

Preferred

Name

QUILLAIC ACID [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-69O8E4G02B

Role

alias

Source

HERB_v2

Preferred

Name

UNII-69O8E4G02B

Role

alias

Source

itcmdb_public

Preferred

Name

quillaic acid

Role

alias

Source

TCMBank

Preferred

Name

quillaja sapogenin

Role

alias

Source

HERB_v2

Preferred

Name

quillaja sapogenin

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

金铁锁JIN TIE SUOTuniclike Psammosilene(3beta,4alpha,16alpha)-3,16-Dihydroxy-23-oxoolean-12-en-28-oic acid(4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid631-01-669O8E4G02BAC1O3DV5CHEBI:8710EINECS 211-149-8QUILLAIC ACID [MI]UNII-69O8E4G02Bquillaja sapogenin

Cross References

Trusted external identifiers retained for this final record.

Cas

631-01-6

Herb

HBIN041739

Npass

NPC222047

Tcmid

1840331893

Tcmsp

MOL013294

Sym Map

SMIT13964SMIT19460

Pub Chem

101810

Tcmbank

TCMBANKIN039776

Etcm Ingredient

Quillaic acid

Itcmdb Generated

ITX-INGREDIENT-5FC41CDCD8F6

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1

Mol Wt

486.6930000000003

Cas Id

631-01-6

37 Flag

C Count

Mol Log P

5.383400000000006

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

MQUFAARYGOUYEV-UAWZMHPWSA-N

Ob Score

13.06813.06832713.06832721

Suppress

Tcm Name

金铁锁

Tcm Name2

JIN TIE SUO

Mol2 Path

/TCM_database/2007_3d_all/18418.mol2

Reference

658, 1521, 4037

Num Hdonors

Tcm Name En

Tuniclike Psammosilene

Num H Donors

Drug Likeness

0.36

Num Hacceptors

Isomeric Smiles

C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C=O)O

Molecule Weight

486.76

Num H Acceptors

Canonical Smiles

CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)O)C)C(=O)O)C

Herb Alias Names

631-01-6quillaja sapogenin(3beta,4alpha,16alpha)-3,16-Dihydroxy-23-oxoolean-12-en-28-oic acidUNII-69O8E4G02BCHEBI:871069O8E4G02BEINECS 211-149-8(4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidQUILLAIC ACID [MI]

Molecular Weight

486.330

Molecular Volume

362

Molecular Weight

486.68

Molecular Formula

C30H46O5

Molecular Formula

C30H46O5

Num Rotatable Bonds

Link Ingredient Id

13964.0

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.633

Quantitative Estimate Of Drug Likeness（Qed）

0.360