ITCMDBv1
IngredientID 39057

(?)-17-hydroxy-16beta-kauran-19-oicacid

C20H32O3

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Herb: 7Ingredient: 1Target: 19Links: 31
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39057
Core Entity Id
70215
Source Entity Count
1
Preferred Name
(?)-17-hydroxy-16beta-kauran-19-oicacid
Name En
Pubchem Id
469209
Smiles Canonical
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]2([H])[C@]3(C([H])([H])[C@]([H])([C@@]([H])(C([H])([H])O[H])C3([H])[H])C([H])([H])C2([H])[H])C([H])([H])C4([H])[H])[C@@]4([H])[C@@](C(O[H])=O)(C([H])([ H])[H])C1([H])[H]
Molecular Formula
C20H32O3
Molecular Weight
336.4720
Inchikey
MRBLTWPEPGRXQN-WMUQSPHGSA-N
Inchi
InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-,19+,20-/m1/s1
Isomeric Smiles
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)C(=O)O
Cas Id
Ob Score
Mol Logp
3.2073
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
2
Drug Likeness
0.7230
Polar Surface Area
78.0000
Molecular Volume
246.0000
Alogp
3.0000

Names

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

Name
(-)-17-Hydroxy-16Beta-Kauran-19-Oic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-17-Hydroxy-16beta-kauran-19-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-17-Hydroxy-16beta-kauran-19-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(?)-17-hydroxy-16beta-kauran-19-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-17-hydroxy-16beta-kauran-19-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
16-alpha,17-Dihydroxy-ent-kauran-19-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
16-beta,17-Dihydroxy-ent-kauran-19-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
16alpha,17-dihydroxy-ent-kauran-19-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
16alpha,17-dihydroxy-ent-kauran-19-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
16beta,17-dihydroxy-ent-kauran-19-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
16beta,17-dihydroxy-ent-kauran-19-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
腺梗豨莶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAN GENG XI XIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GIanduIarstaIk St. PauIswort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(5beta,8alpha,9beta,10alpha)-16,17-dihydroxykauran-18-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(5beta,8alpha,9beta,10alpha)-16,17-dihydroxykauran-18-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
16B,17-Dihydroxykaruran-18-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
16B,17-Dihydroxykaruran-18-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
16beta,17-dihydroxy-ent-kaurane-19-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
16beta,17-dihydroxy-ent-kaurane-19-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
74365-74-5
Role
alias
Source
HERB_v2
Preferred
No
Name
74365-74-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
A,17-Dihydroxy-19-kauranoicacid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65778
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65778
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL482613
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL482613
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPR0104130006
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPR0104130006
Role
alias
Source
HERB_v2
Preferred
No
Name
ent-16
Role
alias
Source
HERB_v2
Preferred
No
Name
ent-16|A,17-Dihydroxy-19-kauranoicacid
Role
alias
Source
itcmdb_public
Preferred
No
Name
hydroxy-(hydroxymethyl)-dimethyl-[?]carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
hydroxy-(hydroxymethyl)-dimethyl-[?]carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
16beta,17-dihydroxykauran-18-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(-)-17-Hydroxy-16Beta-Kauran-19-Oic Acid16-alpha,17-Dihydroxy-ent-kauran-19-oic acid16-beta,17-Dihydroxy-ent-kauran-19-oic acid16alpha,17-dihydroxy-ent-kauran-19-oic acid16beta,17-dihydroxy-ent-kauran-19-oicacid腺梗豨莶XIAN GENG XI XIANGIanduIarstaIk St. PauIswort(1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid(5beta,8alpha,9beta,10alpha)-16,17-dihydroxykauran-18-oic acid16B,17-Dihydroxykaruran-18-oic acid16beta,17-dihydroxy-ent-kaurane-19-oic acid74365-74-5A,17-Dihydroxy-19-kauranoicacidCHEBI:65778CHEMBL482613LMPR0104130006ent-16ent-16|A,17-Dihydroxy-19-kauranoicacidhydroxy-(hydroxymethyl)-dimethyl-[?]carboxylic acid16beta,17-dihydroxykauran-18-oic acid

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001748HBIN001791HBIN001812HBIN002052HBIN002053HBIN011048HBIN024612
Npass
NPC180199
Tcmid
10276423795931
Tcm Id
1576316218213249848
Pub Chem
469209
Tcmbank
TCMBANKIN028266TCMBANKIN060128TCMBANKIN000220
Etcm Ingredient
(-)-17-Hydroxy-16beta-kauran-19-oic acid16-alpha,17-Dihydroxy-ent-kauran-19-oic acid16-beta,17-Dihydroxy-ent-kauran-19-oic acid16beta,17-dihydroxykauran-18-oic acid
Itcmdb Generated
ITX-INGREDIENT-94FDBE2B433EITX-INGREDIENT-AFBCDDA24B12ITX-INGREDIENT-C08796586873ITX-INGREDIENT-CA5FAECCDC35ITX-INGREDIENT-3BA5D88E9D43ITX-INGREDIENT-DE04ABF50895

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
3
In Ch I
InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-,19+,20-/m1/s1
Mol Wt
336.472
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]2([H])[C@]3(C([H])([H])[C@]([H])([C@@]([H])(C([H])([H])O[H])C3([H])[H])C([H])([H])C2([H])[H])C([H])([H])C4([H])[H])[C@@]4([H])[C@@](C(O[H])=O)(C([H])([ H])[H])C1([H])[H]CC12CCCC(C1CCC34C2CCC(C3)C(C4)(CO)O)(C)C(=O)O
37 Flag
37
C Count
20
Mol Log P
3.207300000000002
N Count
0
O Count
4
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
MRBLTWPEPGRXQN-WMUQSPHGSA-N
Suppress
0
Tcm Name
腺梗豨莶
Tcm Name2
XIAN GENG XI XIAN
Mol2 Path
/TCM_database/2003_3d_all/4080.mol2
Reference
2660
Num Hdonors
3
Tcm Name En
GIanduIarstaIk St. PauIswort
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
3
Drug Likeness
0.723
Num Hacceptors
3
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Isomeric Smiles
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)C(=O)O
Num H Acceptors
4
Canonical Smiles
CC12CCCC(C1CCC34C2CCC(C3)C(C4)(CO)O)(C)C(=O)O
Herb Alias Names
16beta,17-dihydroxy-ent-kaurane-19-oic acid74365-74-5CHEBI:65778(5beta,8alpha,9beta,10alpha)-16,17-dihydroxykauran-18-oic acid(1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acidhydroxy-(hydroxymethyl)-dimethyl-[?]carboxylic acidCHEMBL48261316B,17-Dihydroxykaruran-18-oic acidLMPR0104130006ent-16|A,17-Dihydroxy-19-kauranoicacid
Molecular Weight
336.230
Molecular Volume
246
Molecular Weight
336
Molecular Formula
C20H32O4
Molecular Formula
C20H32O3
Molecular Formula
C20H32O3C20H32O4
Num Rotatable Bonds
2
Num Rotatable Bonds
2
Molecular Polar Surface Area
78
Fda Maximum Daily Dose (Fdamdd)
0.3880.4540.549
Quantitative Estimate Of Drug Likeness（Qed）
0.723