ITCMDBv1
IngredientID 38795

(-)-16,17-dihydroxy-16beta-kauran-19-oic acid

C20H32O4

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Herb: 9Ingredient: 1Target: 17Links: 33
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38795
Core Entity Id
67989
Source Entity Count
1
Preferred Name
(-)-16,17-dihydroxy-16beta-kauran-19-oic acid
Name En
Pubchem Id
442023
Smiles Canonical
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]2([H])[C@]3(C([H])([H])[C@]([H])([C@](C([H])([H])O[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
C20H32O4
Molecular Weight
336.4720
Inchikey
MRBLTWPEPGRXQN-INIPNLRTSA-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
244.0000
Alogp
3.0000

Names

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

Name
(-)-16,17-Dihydroxy-16-beta-kauran-19-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-16,17-Dihydroxy-16beta-kauran-19-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-16,17-dihydroxy-16beta-kauran-19-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-16,17-dihydroxy-16beta-kauran-19-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
胶豨签
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAO XI XIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gummy St. PauIswort*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4S,5R,9S,10R,13R,14R)-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,14R)-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
3301-61-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3301-61-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
A,17-Dihydroxykauran-19-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
C09087
Role
alias
Source
HERB_v2
Preferred
No
Name
C09087
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diterpenoid SP-II
Role
alias
Source
HERB_v2
Preferred
No
Name
Diterpenoid SP-II
Role
alias
Source
itcmdb_public
Preferred
No
Name
E-16.alpha.,17-Dihydroxykauran-19-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
E-16.alpha.,17-Dihydroxykauran-19-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Kauran-18-oic acid, 16,17-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kauran-18-oic acid, 16,17-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
ent-16
Role
alias
Source
HERB_v2
Preferred
No
Name
ent-16beta,17-Dihydroxy-19-kauraic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
ent-16beta,17-Dihydroxy-19-kauraic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
ent-16beta,17-Dihydroxy-19-kauranoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
ent-16beta,17-Dihydroxy-19-kauranoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
ent-16beta,17-Dihydroxykauran-19-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
ent-16beta,17-Dihydroxykauran-19-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
ent-16|A,17-Dihydroxykauran-19-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
16alpha,17-dihydroxyl-ent-kauran-19-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
土当归; 腺梗豨莶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU DANG GUI; XIAN GENG XI XIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Udo Equivalent plant: Aralia fargesii; GIanduIarstaIk St.PauIswort
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-16,17-Dihydroxy-16-beta-kauran-19-oic acid胶豨签JIAO XI XIANGummy St. PauIswort*(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid3301-61-9A,17-Dihydroxykauran-19-oic acidC09087Diterpenoid SP-IIE-16.alpha.,17-Dihydroxykauran-19-oic acidKauran-18-oic acid, 16,17-dihydroxy-ent-16ent-16beta,17-Dihydroxy-19-kauraic acident-16beta,17-Dihydroxy-19-kauranoic acident-16beta,17-Dihydroxykauran-19-oic acident-16|A,17-Dihydroxykauran-19-oic acid16alpha,17-dihydroxyl-ent-kauran-19-oic acid土当归; 腺梗豨莶TU DANG GUI; XIAN GENG XI XIANUdo Equivalent plant: Aralia fargesii; GIanduIarstaIk St.PauIswort

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001747
Npass
NPC17814
Tcmid
25900312084168959295980
Sym Map
SMIT19251
Tcm Id
98459847
Pub Chem
442023
Tcmbank
TCMBANKIN032881TCMBANKIN023099TCMBANKIN055749
Etcm Ingredient
(-)-16,17-Dihydroxy-16-beta-kauran-19-oic acid16alpha,17-dihydroxyl-ent-kauran-19-oic acid
Itcmdb Generated
ITX-INGREDIENT-06E3778E89F9ITX-INGREDIENT-9717F3A15049ITX-INGREDIENT-52AF5A07927EITX-INGREDIENT-BEC7A0294750ITX-INGREDIENT-F47BA85E429B

Attributes

Merged source attributes and domain-specific metadata.

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@](C([H])([H])O[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]
37 Flag
37
C Count
20
Mol Log P
3.207300000000002
N Count
0
O Count
4
P Count
0
S Count
0
In Ch Ikey
MRBLTWPEPGRXQN-INIPNLRTSA-N
Tcm Name
胶豨签
Tcm Name2
JIAO XI XIAN
Mol2 Path
/TCM_database/2003_3d_all/2411.mol2
Reference
661
Num Hdonors
3
Tcm Name En
Gummy St. PauIswort*
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
1.温化寒痰药(8-8)
Num H Donors
3
Drug Likeness
0.723
Num Hacceptors
3
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming 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
Diterpenoid SP-II3301-61-9ent-16beta,17-Dihydroxy-19-kauraic acident-16beta,17-Dihydroxykauran-19-oic acident-16|A,17-Dihydroxykauran-19-oic acid(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acident-16beta,17-Dihydroxy-19-kauranoic acidC09087Kauran-18-oic acid, 16,17-dihydroxy-E-16.alpha.,17-Dihydroxykauran-19-oic acid
Molecular Weight
320.240
Molecular Volume
244
Molecular Weight
336
Molecular Formula
C20H32O3
Molecular Formula
C20H32O4
Molecular Formula
C20H32O4
Num Rotatable Bonds
2
Num Rotatable Bonds
2
Molecular Polar Surface Area
78
Fda Maximum Daily Dose (Fdamdd)
0.722
Quantitative Estimate Of Drug Likeness（Qed）
0.767