ITCMDBv1
IngredientID 5221

(3r,4r,4ar,6ar,6bs,8ar,11r,12s,12ar,14ar,14bs)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid

C30H46O4

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Herb: 2Ingredient: 1Target: 15Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5221
Core Entity Id
8992
Source Entity Count
1
Preferred Name
(3r,4r,4ar,6ar,6bs,8ar,11r,12s,12ar,14ar,14bs)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
Name En
Pubchem Id
9847548
Smiles Canonical
CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C
Molecular Formula
C30H46O4
Molecular Weight
470.6940
Inchikey
YIMHGPSYDOGBPI-YZCVQEKWSA-N
Inchi
InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[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
17019-92-0
Ob Score
29.8236
Mol Logp
6.2685
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.4740
Polar Surface Area
75.0000
Molecular Volume
354.0000
Alogp
6.0000

Names

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

Name
(3R,4R,4Ar,6Ar,6Bs,8Ar,11R,12S,12Ar,14Ar,14Bs)-3-Hydroxy-4,6A,6B,8A,11,12,14B-Heptamethyl-14-Oxo-1,2,3,4A,5,6,7,8,9,10,11,12,12A,14A-Tetradecahydropicene-4-Carboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3r,4r,4ar,6ar,6bs,8ar,11r,12s,12ar,14ar,14bs)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3r,4r,4ar,6ar,6bs,8ar,11r,12s,12ar,14ar,14bs)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-14-keto-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
0S3BIF6H0Q
Role
alias
Source
HERB_v2
Preferred
No
Name
0S3BIF6H0Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-?Keto-?beta-?boswellic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-Keto Boswellic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
11-Keto Boswellic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-Keto-beta-boswellic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
11-Oxo-beta-boswellic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-Oxo-beta-boswellic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
17019-92-0
Role
alias
Source
HERB_v2
Preferred
No
Name
17019-92-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
BETA-BOSWELLIC ACID,11-KETO
Role
alias
Source
HERB_v2
Preferred
No
Name
BETA-BOSWELLIC ACID,11-KETO
Role
alias
Source
itcmdb_public
Preferred
No
Name
Keto-b-boswellic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Keto-b-boswellic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-0S3BIF6H0Q
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0S3BIF6H0Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-keto-beta-boswellic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
乳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RU XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-14-keto-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid0S3BIF6H0Q11-?Keto-?beta-?boswellic acid11-Keto Boswellic Acid11-Keto-beta-boswellic acid11-Oxo-beta-boswellic acid17019-92-0BETA-BOSWELLIC ACID,11-KETOKeto-b-boswellic acidUNII-0S3BIF6H0Q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
17019-92-0
Herb
HBIN009525
Npass
NPC148523
Tcmid
36047
Tcmsp
MOL001259
Sym Map
SMIT03706
Pub Chem
9847548
Tcmbank
TCMBANKIN013861TCMBANKIN010396
Etcm Ingredient
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid11-keto-beta-boswellic acid
Itcmdb Generated
ITX-INGREDIENT-54DED25FC88FITX-INGREDIENT-02399B25A5E7ITX-INGREDIENT-4D67AF5E1008

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
6
In Ch I
InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1
Mol Wt
470.6940000000002
Cas Id
17019-92-0
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C(=O)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(=O)O[H])(C([H])([H])[H])[C@]1([H])O[H]
37 Flag
37
C Count
30
Mol Log P
6.268500000000008
N Count
0
O Count
4
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
YIMHGPSYDOGBPI-YZCVQEKWSA-N
Ob Score
29.82359529.8235954829.824
Suppress
0
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/11-keto-beta-boswellic acid.mol2
Num Hdonors
2
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
2
Drug Likeness
0.474
Num Hacceptors
3
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[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
470.76
Num H Acceptors
4
Canonical Smiles
CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C
Herb Alias Names
11-Keto-beta-boswellic acid17019-92-0Keto-b-boswellic acidUNII-0S3BIF6H0Q11-keto-beta-boswellicacid0S3BIF6H0Q11-Oxo-beta-boswellic acid11-?Keto-?beta-?boswellic acid11-Keto Boswellic AcidBETA-BOSWELLIC ACID,11-KETO
Molecular Weight
470.340
Molecular Volume
354
Molecular Weight
470.68
Molecular Formula
C30H46O4
Molecular Formula
C30H46O4
Molecular Formula
C30H46O4
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
75
Fda Maximum Daily Dose (Fdamdd)
0.667
Quantitative Estimate Of Drug Likeness（Qed）
0.434