ITCMDBv1
IngredientID 12063

17020-04-1

C32H52O2

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Herb: 5Ingredient: 1Target: 3Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12063
Core Entity Id
16576
Source Entity Count
1
Preferred Name
17020-04-1
Name En
Pubchem Id
146157566
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([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])C4=C([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
C32H52O2
Molecular Weight
468.7660
Inchikey
DTHUXXMWYWKQKX-QXZXTIJDSA-N
Inchi
InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h10,20-21,23,25-27H,11-19H2,1-9H3/t20-,21+,23+,25+,26+,27-,29-,30-,31-,32+/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C4=CC[C@@H]5[C@@]([C@H]4CC[C@]3([C@@H]2[C@H]1C)C)(CC[C@@H](C5(C)C)OC(=O)C)C)C)C
Cas Id
17020-04-1
Ob Score
9.5278
Mol Logp
8.5956
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.2840
Polar Surface Area
26.0000
Molecular Volume
376.0000
Alogp
8.0000

Names

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

Name
17020-04-1
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
17020-04-1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
17020-04-1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
17020-04-1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17020-04-1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
17020-04-1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bauerenyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bauerenyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bauerenyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
矮地茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AI DI CHA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
17020-04-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
17020-04-1
Role
alias
Source
HERB_v2
Preferred
No
Name
26-Norurs-7-en-3-ol, 13-methyl-, 3-acetate, (3b,13a,14b)-
Role
alias
Source
HERB_v2
Preferred
No
Name
26-Norurs-7-en-3-ol, 13-methyl-, 3-acetate, (3b,13a,14b)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bauerel acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Bauerel acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bauerenol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Bauerenol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bauerenyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Bauerenyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00937746
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00937746
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ilexol, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ilexol, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 741684
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 741684
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.止咳平喘药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Bauerenyl acetate矮地茶AI DI CHA((3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) acetate26-Norurs-7-en-3-ol, 13-methyl-, 3-acetate, (3b,13a,14b)-Bauerel acetateBauerenol acetateDTXSID00937746Ilexol, acetateNSC 741684[(3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal3.止咳平喘药(11-11)

Cross References

Trusted external identifiers retained for this final record.

Cas
17020-04-1
Herb
HBIN001965HBIN017629
Npass
NPC157106NPC253678
Tcmid
2170
Tcmsp
MOL005748
Sym Map
SMIT07461
Pub Chem
146157566177801525617390656889
Tcmbank
TCMBANKIN038623TCMBANKIN060558
Etcm Ingredient
17020-04-1
Itcmdb Generated
ITX-INGREDIENT-77A716C40272ITX-INGREDIENT-7AF840A40B47

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
8
In Ch I
InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h10,20-21,23,25-27H,11-19H2,1-9H3/t20-,21+,23+,25+,26+,27-,29-,30-,31-,32+/m1/s1
Mol Wt
468.7660000000004
Cas Id
17020-04-1
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([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])C4=C([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC(C([H])([H])[H])=OCC1CCC2(CCC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)OC(=O)C)(C)C)C)C
37 Flag
37
C Count
32
Mol Log P
8.595600000000006
N Count
0
O Count
2
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
DTHUXXMWYWKQKX-QXZXTIJDSA-N
Ob Score
9.527839.5278300079.528
Suppress
0
Tcm Name
矮地茶
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/矮地茶/Structure/bauerenyl acetate.mol2
Reference
660, 2249
Num Hdonors
0
Tcm Name En
AI DI CHA
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
3.止咳平喘药(11-11)
Num H Donors
0
Drug Likeness
0.284
Num Hacceptors
2
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cough-suppressing and panting-calming medicinal
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C4=CC[C@@H]5[C@@]([C@H]4CC[C@]3([C@@H]2[C@H]1C)C)(CC[C@@H](C5(C)C)OC(=O)C)C)C)C
Molecule Weight
468.84
Num H Acceptors
2
Canonical Smiles
CC1CCC2(CCC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)OC(=O)C)(C)C)C)C
Herb Alias Names
Bauerenyl acetateBauerenol acetate[(3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetateNSC 741684Ilexol, acetate26-Norurs-7-en-3-ol, 13-methyl-, 3-acetate, (3b,13a,14b)-Bauerel acetate((3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) acetateDTXSID00937746
Molecular Weight
468.400
Molecular Volume
376
Molecular Weight
468.75469
Molecular Formula
C32H52O2
Molecular Formula
C32H52O2
Molecular Formula
C32H52O2
Num Rotatable Bonds
1
Num Rotatable Bonds
2
Molecular Polar Surface Area
26
Fda Maximum Daily Dose (Fdamdd)
0.652
Quantitative Estimate Of Drug Likeness（Qed）
0.284