IngredientID 9439

Acetyl-alpha-boswellic,acid

C32H50O4

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Herb: 1Ingredient: 1Target: 3Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9439
Core Entity Id: 13660
Source Entity Count: 1
Preferred Name: Acetyl-alpha-boswellic,acid
Name En
Pubchem Id: 15181201
Smiles Canonical: CC(=O)OC1CCC2(C(C1(C)C(=O)O)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C
Molecular Formula: C32H50O4
Molecular Weight: 498.7480
Inchikey: IAWGZKRQDHPFCZ-OBHGTAHRSA-N
Inchi: InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(5)23-10-9-21-22-19-27(2,3)15-16-28(22,4)17-18-30(21,6)31(23,7)14-11-24(29)32(25,8)26(34)35/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23+,24+,25+,28+,29+,30+,31+,32+/m0/s1
Isomeric Smiles: CC(=O)O[C@@H]1CC[C@]2([C@H]([C@@]1(C)C(=O)O)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C
Cas Id: 89913-60-0
Ob Score: 42.7297
Mol Logp: 7.8044
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 2
Drug Likeness: 0.3110
Polar Surface Area: 64.0000
Molecular Volume: 378.0000
Alogp: 7.0000

Names

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

Name

Acetyl-Alpha-Boswellic,Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Acetyl-alpha-boswellic,acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Acetyl-alpha-boswellic,acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

acetyl-alpha-boswellic,acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

acetyl-alpha-boswellic,acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-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

HERB_v2

Preferred

Name

(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-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

itcmdb_public

Preferred

Name

(3alpha,4beta)-3-(Acetyloxy)olean-12-en-23-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(3alpha,4beta)-3-(Acetyloxy)olean-12-en-23-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

3-O-Acetyl-

Role

alias

Source

HERB_v2

Preferred

Name

3-O-Acetyl-alpha-boswellic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-Acetyl-alpha-boswellic acid

Role

alias

Source

HERB_v2

Preferred

Name

3-O-Acetyl-|A-boswellic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-alpha-O-acetyl-alpha-boswellic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-alpha-O-acetyl-alpha-boswellic acid

Role

alias

Source

HERB_v2

Preferred

Name

89913-60-0

Role

alias

Source

itcmdb_public

Preferred

Name

89913-60-0

Role

alias

Source

HERB_v2

Preferred

Name

A-boswellic acid

Role

alias

Source

HERB_v2

Preferred

Name

Acetyl-alpha-boswellic acid

Role

alias

Source

HERB_v2

Preferred

Name

Acetyl-alpha-boswellic acid

Role

alias

Source

itcmdb_public

Preferred

Name

BIO9XQ683U

Role

alias

Source

HERB_v2

Preferred

Name

BIO9XQ683U

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:68104

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:68104

Role

alias

Source

HERB_v2

Preferred

Name

UNII-BIO9XQ683U

Role

alias

Source

HERB_v2

Preferred

Name

UNII-BIO9XQ683U

Role

alias

Source

itcmdb_public

Preferred

Name

乳香

Role

TCM_name

Source

TCMBank

Preferred

Name

RU XIANG

Role

TCM_name_en

Source

TCMBank

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.活血止痛药(7-7)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating analgesic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-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(3alpha,4beta)-3-(Acetyloxy)olean-12-en-23-oic acid3-O-Acetyl-3-O-Acetyl-alpha-boswellic acid3-O-Acetyl-|A-boswellic acid3-alpha-O-acetyl-alpha-boswellic acid89913-60-0A-boswellic acidAcetyl-alpha-boswellic acidBIO9XQ683UCHEBI:68104UNII-BIO9XQ683U乳香RU XIANG8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

89913-60-0

Herb

HBIN014445

Npass

NPC23621

Tcmsp

MOL001265

Sym Map

SMIT03712

Pub Chem

15181201

Tcmbank

TCMBANKIN012523TCMBANKIN023702

Etcm Ingredient

acetyl-alpha-boswellic,acid

Itcmdb Generated

ITX-INGREDIENT-580787A9D3BEITX-INGREDIENT-01FE2C0DEBD0

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(5)23-10-9-21-22-19-27(2,3)15-16-28(22,4)17-18-30(21,6)31(23,7)14-11-24(29)32(25,8)26(34)35/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23+,24+,25+,28+,29+,30+,31+,32+/m0/s1

Mol Wt

498.7480000000004

Cas Id

89913-60-0

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])C(C([H])([H])[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])OC(C([H])([H])[H])=O

37 Flag

C Count

Mol Log P

7.80440000000001

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

IAWGZKRQDHPFCZ-OBHGTAHRSA-N

Ob Score

42.72971542.7297153842.73

Suppress

Tcm Name

乳香

Mol2 Path

/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/乳香/Structures/acetyl-alpha-boswellic acid.mol2

Num Hdonors

Tcm Name En

RU XIANG

Level1 Name

8.活血化瘀药(33-33)

Level2 Name

1.活血止痛药(7-7)

Num H Donors

Drug Likeness

0.311

Num Hacceptors

Level1 Name En

blood-activating and stasis-resolving medicinal

Level2 Name En

blood-activating analgesic medicinal

Isomeric Smiles

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

Molecule Weight

498.82

Num H Acceptors

Canonical Smiles

CC(=O)OC1CCC2(C(C1(C)C(=O)O)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C

Herb Alias Names

89913-60-0Acetyl-alpha-boswellic acid3-alpha-O-acetyl-alpha-boswellic acid3-O-Acetyl-|A-boswellic acid(3alpha,4beta)-3-(Acetyloxy)olean-12-en-23-oic acidBIO9XQ683UCHEBI:681043-O-Acetyl-alpha-boswellic acidUNII-BIO9XQ683U(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-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

Molecular Weight

498.370

Molecular Volume

378

Molecular Weight

498.74

Molecular Formula

C32H50O4

Molecular Formula

C32H50O4

Molecular Formula

C32H50O4

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.503

Quantitative Estimate Of Drug Likeness（Qed）

0.311