IngredientID 12941

Boswellic acid

C30H48O3

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Herb: 4Ingredient: 1Target: 12Links: 16

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12941
Core Entity Id: 17553
Source Entity Count: 1
Preferred Name: Boswellic acid
Name En
Pubchem Id: 145706179
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])([C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[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(=O)O[H])[C@]1([H])O[H]
Molecular Formula: C30H48O3
Molecular Weight: 456.7110
Inchikey: NBGQZFQREPIKMG-LGVDNNEQSA-N
Inchi: InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30+/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@@]5(C)C(=O)O)O)C)C)[C@@H]2[C@H]1C)C)C
Cas Id
Ob Score: 17.6295
Mol Logp: 7.0895
Num H Donors: 2
Num H Acceptors: 2
Num Rotatable Bonds: 1
Drug Likeness: 0.4140
Polar Surface Area: 58.0000
Molecular Volume: 358.0000
Alogp: 6.0000

Names

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

Name

Beta-Boswellic,Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Beta-Boswellic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Beta-boswellic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Beta-boswellic,acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Boswellic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Boswellic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Boswellic acid;β一 boswellic acid;β-boswellicacid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

beta-Boswellic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

beta-boswellic,acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Α-Boswellicacid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

α-Boswellic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

α-boswellicacid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

乳香

Role

TCM_name

Source

TCMBank

Preferred

Name

RU XIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Olibanum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(3R,4S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(3R,4S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(5xi,9xi,10xi)-3-Hydroxyolean-12-en-23-oic acid

Role

alias

Source

TCMBank

Preferred

Name

(6aR,6bS,8aR,12aR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

.BETA.-BOSWELLIC ACID

Role

alias

Source

itcmdb_public

Preferred

Name

.BETA.-BOSWELLIC ACID

Role

alias

Source

HERB_v2

Preferred

Name

471-66-9

Role

alias

Source

TCMBank

Preferred

Name

631-69-6

Role

alias

Source

itcmdb_public

Preferred

Name

631-69-6

Role

alias

Source

HERB_v2

Preferred

Name

AKOS015896778

Role

alias

Source

TCMBank

Preferred

Name

AN-45134

Role

alias

Source

TCMBank

Preferred

Name

B252M1YO2V

Role

alias

Source

HERB_v2

Preferred

Name

B252M1YO2V

Role

alias

Source

itcmdb_public

Preferred

Name

Boswellic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Boswellic acid

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL267225

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL267225

Role

alias

Source

HERB_v2

Preferred

Name

CTK8G3918

Role

alias

Source

TCMBank

Preferred

Name

DTXSID2057578

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID2057578

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID60590811

Role

alias

Source

TCMBank

Preferred

Name

I07-0238

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL5949670

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL5949670

Role

alias

Source

HERB_v2

Preferred

Name

UNII-B252M1YO2V

Role

alias

Source

HERB_v2

Preferred

Name

UNII-B252M1YO2V

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-boswellic acid

Role

alias

Source

TCMBank

Preferred

Name

b-Boswellic acid

Role

alias

Source

itcmdb_public

Preferred

Name

b-Boswellic acid

Role

alias

Source

HERB_v2

Preferred

Name

α-boswellic acid

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Beta-Boswellic,AcidBeta-Boswellic AcidBoswellic acid;β一 boswellic acid;β-boswellicacidΑ-Boswellicacidα-Boswellic acid乳香RU XIANGOlibanum(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid(3R,4S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid(5xi,9xi,10xi)-3-Hydroxyolean-12-en-23-oic acid(6aR,6bS,8aR,12aR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.BETA.-BOSWELLIC ACID471-66-9631-69-6AKOS015896778AN-45134B252M1YO2VCHEMBL267225CTK8G3918DTXSID2057578DTXSID60590811I07-0238SCHEMBL5949670UNII-B252M1YO2Valpha-boswellic acidb-Boswellic acid

Cross References

Trusted external identifiers retained for this final record.

Cas

631-69-6

Hit

C1194

Herb

HBIN017989HBIN017990HBIN018359HBIN018771

Npass

NPC133764NPC213937NPC86372

Tcmid

242472446125683067739575

Tcmsp

MOL001255MOL001268

Sym Map

SMIT03702SMIT03715SMIT14498SMIT18563SMIT18621SMIT19111

Pub Chem

14570617916892817750985

Tcmbank

TCMBANKIN006555TCMBANKIN007355TCMBANKIN023901TCMBANKIN048114TCMBANKIN060540

Etcm Ingredient

Boswellic acidbeta-boswellic acidbeta-boswellic,acidα-Boswellic acidβ-Boswellic acid

Itcmdb Generated

ITX-INGREDIENT-080CF510CA97ITX-INGREDIENT-0B0BE63E1EBBITX-INGREDIENT-1298BC918718ITX-INGREDIENT-1C6B6068A795ITX-INGREDIENT-7F880B79E44BITX-INGREDIENT-83327C330564ITX-INGREDIENT-A8C45A5279DEITX-INGREDIENT-F856542982A9ITX-INGREDIENT-F88F6CFE4537

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30+/m1/s1InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1

Mol Wt

456.7110000000002

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])([C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[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(=O)O[H])[C@]1([H])O[H]CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C)CCC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C

37 Flag

C Count

Mol Log P

7.089500000000009

N Count

O Count

P Count

S Count

Version

v1v1,v2

In Ch Ikey

NBGQZFQREPIKMG-PONOSELZSA-NNBGQZFQREPIKMG-SKPJQDMCSA-N

Ob Score

17.629517.6295001917.6339.547587939.54758839.548

Suppress

Tcm Name

乳香

Tcm Name2

RU XIANG

Mol2 Path

/TCM_database/2003_3d_all/950.mol2/TCM_database/2007_3d_all/02568.mol2

Reference

Num Hdonors

Tcm Name En

Olibanum

Num H Donors

Drug Likeness

0.414

Num Hacceptors

Isomeric Smiles

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

Molecule Weight

456.78

Num H Acceptors

Canonical Smiles

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C

Herb Alias Names

SCHEMBL5949670(3R,4S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

Molecular Weight

456.360

Molecular Volume

358

Molecular Weight

456.7456.7 g/mol457

Molecule Formula

C30H48O3

Molecular Formula

C30H48O3

Molecular Formula

C30H48O3

Molecular Formula

C30H48O3

Num Rotatable Bonds

Link Ingredient Id

3702.0

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.3920.6000.8360.922

Quantitative Estimate Of Drug Likeness（Qed）

0.4090.414