ITCMDBv1
IngredientID 46043

24-methylenecycloartanol

C31H52O

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Herb: 12Ingredient: 1Target: 11Links: 23
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
46043
Core Entity Id
89054
Source Entity Count
1
Preferred Name
24-methylenecycloartanol
Name En
Pubchem Id
22213528
Smiles Canonical
C1([H])([H])C([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C3([H] )[H])[C@]34[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC(C([H])([H])[H])=O
Molecular Formula
C31H52O
Molecular Weight
440.7560
Inchikey
BDHQMRXFDYJGII-IHLDJTSYSA-N
Inchi
InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1
Isomeric Smiles
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
Cas Id
Ob Score
10.3970
Mol Logp
8.4149
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
5
Drug Likeness
0.4250
Polar Surface Area
26.0000
Molecular Volume
355.0000
Alogp
8.0000

Names

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

Name
24-Methyl-Enecycloartanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
24-Methylene Cycloartan-3Β-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
24-Methylene cycloartanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
24-Methylene-Cycloartanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
24-methyl-enecycloartanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
24-methyl-enecycloartanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
24-methylene cycloartan-3beta-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
24-methylene cycloartan-3beta-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
24-methylenecycloartan-3-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
24-methylenecycloartan-3-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
24-methylenecycloartanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
党蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
石莼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
石莼;枸杞子;细叶大戟;乳浆大戟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Codonopsis pilosula
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SHI CHUN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SHI CHUN;JI CHANG LANG DU;GOU QI ZI;XI YE DA JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Codonopsis pilosula
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Lettuce Ulva Frond
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Lettuce Ulva Frond ;Leafy Euphorbia ;Chinese WoIfberry Fruit;Narrowleaf Euphorbia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1449-09-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
1449-09-8
Role
alias
Source
HERB_v2
Preferred
No
Name
1449-09-8
Role
alias
Source
TCMBank
Preferred
No
Name
24(28)-methylenecycloartanol
Role
alias
Source
HERB_v2
Preferred
No
Name
24(28)-methylenecycloartanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
24-Methylene cycloartanol
Role
alias
Source
HERB_v2
Preferred
No
Name
24-Methylenecycloartan-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
24-Methylenecycloartan-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
24-Methylenecycloartan-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
24-Methylidenecycloartanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
24-Methylidenecycloartanol
Role
alias
Source
HERB_v2
Preferred
No
Name
24-methylene-cycloartanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
24-methylene-cycloartanol
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-1558
Role
alias
Source
TCMBank
Preferred
No
Name
9,19-Cyclolanostan-3-o1, 24-methylene-, (3beta)-
Role
alias
Source
TCMBank
Preferred
No
Name
9,19-Cyclolanostan-3-ol, 24-methylene-, (3beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
9,19-Cyclolanostan-3-ol, 24-methylene-, (3beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L3RQE
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948480
Role
alias
Source
TCMBank
Preferred
No
Name
BG01148464
Role
alias
Source
TCMBank
Preferred
No
Name
C08830
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:1307
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:1307
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:1307
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL376350
Role
alias
Source
TCMBank
Preferred
No
Name
FI34181G3X
Role
alias
Source
itcmdb_public
Preferred
No
Name
FI34181G3X
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-028-599-901
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1653320
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-3OE0DD1I5J component BDHQMRXFDYJGII-UEBIAWITSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-FI34181G3X component BDHQMRXFDYJGII-UEBIAWITSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
W2433
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4097817
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

24-Methyl-Enecycloartanol24-Methylene Cycloartan-3Β-Ol24-Methylene cycloartanol24-Methylene-Cycloartanol24-methylene cycloartan-3beta-ol24-methylenecycloartan-3-ol党蔘石莼石莼;枸杞子;细叶大戟;乳浆大戟Codonopsis pilosulaSHI CHUNSHI CHUN;JI CHANG LANG DU;GOU QI ZI;XI YE DA JILettuce Ulva FrondLettuce Ulva Frond ;Leafy Euphorbia ;Chinese WoIfberry Fruit;Narrowleaf Euphorbia1449-09-824(28)-methylenecycloartanol24-Methylidenecycloartanol4CN-15589,19-Cyclolanostan-3-o1, 24-methylene-, (3beta)-9,19-Cyclolanostan-3-ol, 24-methylene-, (3beta)-AC1L3RQEAKOS032948480BG01148464C08830CHEBI:1307CHEMBL376350FI34181G3XMolPort-028-599-901SCHEMBL1653320UNII-3OE0DD1I5J component BDHQMRXFDYJGII-UEBIAWITSA-NUNII-FI34181G3X component BDHQMRXFDYJGII-UEBIAWITSA-NW2433ZINC409781713.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
1449-09-8
Herb
HBIN004457HBIN004459HBIN004460
Npass
NPC181951NPC254509
Tcmid
1434524556
Tcmsp
MOL001901MOL012088
Sym Map
SMIT00364SMIT04249SMIT16604SMIT20774
Tcm Id
213998740
Pub Chem
22213528942049547213
Tcmbank
TCMBANKIN020389TCMBANKIN038535TCMBANKIN056579TCMBANKIN059118
Etcm Ingredient
24-Methylene cycloartanol24-Methylenecycloartanol24-methylenecycloartan-3-ol
Itcmdb Generated
ITX-INGREDIENT-4753D5982FA1ITX-INGREDIENT-4A332B782474ITX-INGREDIENT-5F600B975AE1ITX-INGREDIENT-737F046BA252ITX-INGREDIENT-AE8DA1500D13ITX-INGREDIENT-C8A0C491CFC9ITX-INGREDIENT-D23DCB61BF1EITX-INGREDIENT-D6172EBF0EC1

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
8
In Ch I
InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31-/m1/s1
Mol Wt
440.7560000000003
Smiles
C1([H])([H])C([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C3([H] )[H])[C@]34[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC(C([H])([H])[H])=OCC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C[C@]1([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])[C@@]3([C@](C3([H])[H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H ])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]
37 Flag
37
C Count
31
Mol Log P
8.414900000000006
N Count
0
O Count
2
P Count
0
S Count
0
Version
v1v1,v2v2
In Ch Ikey
BDHQMRXFDYJGII-IHLDJTSYSA-NBDHQMRXFDYJGII-UEBIAWITSA-N
Ob Score
10.39739.26639.2663017839.266302;10.397047
Suppress
0
Tcm Name
党蔘石莼石莼;枸杞子;细叶大戟;乳浆大戟
Tcm Name2
Codonopsis pilosulaSHI CHUNSHI CHUN;JI CHANG LANG DU;GOU QI ZI;XI YE DA JI
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/党蔘/Codonopsis pilosula/Structure/24-methylenecycloartan-3-ol.mol2/TCM_database/2003_3d_all/5629.mol2/TCM_database/2007_3d_all/14352.mol2
Reference
6, 658, 660, 39526660658
Num Hdonors
1
Tcm Name En
Codonopsis pilosulaLettuce Ulva Frond ;Leafy Euphorbia ;Chinese WoIfberry Fruit;Narrowleaf EuphorbiaLettuce Ulva Frond
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Num H Donors
0
Drug Likeness
0.425
Num Hacceptors
1
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Isomeric Smiles
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)CC[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
Molecule Weight
440.83
Num H Acceptors
2
Canonical Smiles
CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Molecular Weight
440.400454.380
Molecular Volume
355
Molecular Weight
440.74455
Molecule Formula
C31H52O
Molecular Formula
C31H50O2C31H52O
Molecular Formula
C31H50O2C31H52O
Molecular Formula
C31H52O
Num Rotatable Bonds
5
Num Rotatable Bonds
7
Molecular Polar Surface Area
26
Fda Maximum Daily Dose (Fdamdd)
0.5680.900
Quantitative Estimate Of Drug Likeness（Qed）
0.2980.425