ITCMDBv1
IngredientID 30630

Pristimerin

C30H40O4

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 8Ingredient: 1Reference: 7Target: 12Links: 28
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30630
Core Entity Id
37228
Source Entity Count
1
Preferred Name
Pristimerin
Name En
Pubchem Id
159516
Smiles Canonical
CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C)O
Molecular Formula
C30H40O4
Molecular Weight
464.6460
Inchikey
JFACETXYABVHFD-WXPPGMDDSA-N
Inchi
InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1
Isomeric Smiles
CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)OC)C)C)C)C)O
Cas Id
1258-84-0
Ob Score
19.2730
Mol Logp
6.7861
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.4340
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Pristimerin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pristimerin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pristimerin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pristimerin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pristimerin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R,4aS,6aS,6aR,14aS,14bR)-10-hydroxy-11-keto-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,4aS,6aS,6aR,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
1258-84-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
1258-84-0
Role
alias
Source
TCMBank
Preferred
No
Name
1258-84-0
Role
alias
Source
HERB_v2
Preferred
No
Name
28ZK7PR57S
Role
alias
Source
HERB_v2
Preferred
No
Name
28ZK7PR57S
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon0_000836
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003401
Role
alias
Source
TCMBank
Preferred
No
Name
C08633
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:8416
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8416
Role
alias
Source
itcmdb_public
Preferred
No
Name
Celastrol methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Celastrol methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Celastrol-methylether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Celastrol-methylether
Role
alias
Source
TCMBank
Preferred
No
Name
Celastrol-methylether
Role
alias
Source
HERB_v2
Preferred
No
Name
D:A-Friedo-24-noroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-, methyl ester, (20alpha)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006745
Role
alias
Source
TCMBank
Preferred
No
Name
GNF-PF-476
Role
alias
Source
HERB_v2
Preferred
No
Name
GNF-PF-476
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBio1_001689
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002038
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004606
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007174
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002621
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001942
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_002038
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000269
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD01711331
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD01711331
Role
alias
Source
HERB_v2
Preferred
No
Name
Pristimerine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pristimerine
Role
alias
Source
HERB_v2
Preferred
No
Name
SDCCGMLS-0066814.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000591
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1504181
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000649
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000546
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001651
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001681
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000322
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001558
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (2R,4aS,6aS,6aR,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
pristimerin
Role
alias
Source
TCMBank
Preferred
No
Name
加那利美登木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA NA LI MEI DENG MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Canari Mayten*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,4aS,6aS,6aR,14aS,14bR)-10-hydroxy-11-keto-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid methyl ester(2R,4aS,6aS,6aR,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid methyl ester1258-84-028ZK7PR57SACon0_000836BSPBio_003401C08633CHEBI:8416Celastrol methyl esterCelastrol-methyletherD:A-Friedo-24-noroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-, methyl ester, (20alpha)- (9CI)DivK1c_006745GNF-PF-476KBio1_001689KBio2_002038KBio2_004606KBio2_007174KBio3_002621KBioGR_001942KBioSS_002038MEGxp0_000269MFCD01711331PristimerineSDCCGMLS-0066814.P001SPBio_000591SPECTRUM1504181SpecPlus_000649Spectrum2_000546Spectrum3_001651Spectrum4_001681Spectrum5_000322Spectrum_001558methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylatemethyl (2R,4aS,6aS,6aR,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate加那利美登木JIA NA LI MEI DENG MUCanari Mayten*

Cross References

Trusted external identifiers retained for this final record.

Cas
1258-84-0
Hit
C0521
Herb
HBIN040737
Npass
NPC174167
Tcmid
17848
Tcmsp
MOL003497
Sym Map
SMIT05556
Tcm Id
164624960
Pub Chem
159516
Tcmbank
TCMBANKIN000037TCMBANKIN053536
Etcm Ingredient
Pristimerin
Itcmdb Generated
ITX-INGREDIENT-F64FDA047D68ITX-INGREDIENT-DF0EAE752494

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1
Mol Wt
464.6460000000003
Cas Id
1258-84-0
Smiles
CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C)O
Mol Log P
6.786100000000007
Version
v1,v2
In Ch Ikey
JFACETXYABVHFD-WXPPGMDDSA-N
Ob Score
19.27319.273473919.273474
Suppress
0
Tcm Name
加那利美登木
Tcm Name2
JIA NA LI MEI DENG MU
Mol2 Path
/TCM_database/2003_3d_all/7025.mol2
Reference
5, 661, 3969, 4416, 4415
Num Hdonors
1
Tcm Name En
Canari Mayten*
Drug Likeness
0.434
Num Hacceptors
4
Isomeric Smiles
CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)OC)C)C)C)C)O
Molecule Weight
464.7
Canonical Smiles
CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C)O
Herb Alias Names
1258-84-0Celastrol methyl esterCelastrol-methyletherPristimerineGNF-PF-476methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylateCHEBI:8416MFCD0171133128ZK7PR57S
Molecular Weight
464.290
Molecular Weight
464.64
Molecular Formula
C30H40O4
Molecular Formula
C30H40O4
Molecular Formula
C30H40O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.249
Quantitative Estimate Of Drug Likeness（Qed）
0.450