ITCMDBv1
IngredientID 24179

Lantanolic acid

C30H46O4

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Relationship Network

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24179
Core Entity Id
30061
Source Entity Count
1
Preferred Name
Lantanolic acid
Name En
Pubchem Id
15560079
Smiles Canonical
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C46CCC(C5(C)C)(OC6)O)C)C2C1)C)C(=O)O)C
Molecular Formula
C30H46O4
Molecular Weight
470.6940
Inchikey
UFVGYQQCHANGSN-MRNMRUPFSA-N
Inchi
InChI=1S/C30H46O4/c1-24(2)11-13-28(23(31)32)14-12-26(5)19(20(28)17-24)7-8-22-27(26,6)10-9-21-25(3,4)30(33)16-15-29(21,22)18-34-30/h7,20-22,33H,8-18H2,1-6H3,(H,31,32)/t20-,21-,22-,26+,27+,28-,29?,30+/m0/s1
Isomeric Smiles
C[C@@]12CC[C@H]3C([C@]4(CCC3([C@H]1CC=C5[C@]2(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)CO4)O)(C)C
Cas Id
Ob Score
Mol Logp
6.5716
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.4250
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Lantanolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lantanolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lantanolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lantanolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,6S,11S,14S,15R,18R,20S)-20-Hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,6S,11S,14S,15R,18R,20S)-20-Hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,6S,11S,14S,15R,18R,20R)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,6S,11S,14S,15R,18R,20R)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-3,25-epoxyolean-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-3,25-epoxyolean-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
32303-26-7
Role
alias
Source
HERB_v2
Preferred
No
Name
32303-26-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50954089
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50954089
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-28-oic acid, 3beta,25-epoxy-3-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-28-oic acid, 3beta,25-epoxy-3-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
lantanolicacid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2S,6S,11S,14S,15R,18R,20S)-20-Hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid(2S,6S,11S,14S,15R,18R,20R)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid3-Hydroxy-3,25-epoxyolean-12-en-28-oic acid32303-26-7DTXSID50954089Olean-12-en-28-oic acid, 3beta,25-epoxy-3-hydroxy-lantanolicacid

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN032637
Npass
NPC474963
Tcmid
1248831415
Pub Chem
15560079182076
Tcmbank
TCMBANKIN031665
Etcm Ingredient
Lantanolic acid
Itcmdb Generated
ITX-INGREDIENT-CE5C985D9B89

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H46O4/c1-24(2)11-13-28(23(31)32)14-12-26(5)19(20(28)17-24)7-8-22-27(26,6)10-9-21-25(3,4)30(33)16-15-29(21,22)18-34-30/h7,20-22,33H,8-18H2,1-6H3,(H,31,32)/t20-,21-,22-,26+,27+,28-,29?,30+/m0/s1
Mol Wt
470.6940000000004
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C46CCC(C5(C)C)(OC6)O)C)C2C1)C)C(=O)O)C
Mol Log P
6.571600000000007
In Ch Ikey
UFVGYQQCHANGSN-MRNMRUPFSA-N
Num Hdonors
2
Drug Likeness
0.425
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CC[C@H]3C([C@]4(CCC3([C@H]1CC=C5[C@]2(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)CO4)O)(C)C
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C46CCC(C5(C)C)(OC6)O)C)C2C1)C)C(=O)O)C
Herb Alias Names
32303-26-7(2S,6S,11S,14S,15R,18R,20R)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid(1S,2S,6S,11S,14S,15R,18R,20S)-20-Hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acidDTXSID509540893-Hydroxy-3,25-epoxyolean-12-en-28-oic acidOlean-12-en-28-oic acid, 3beta,25-epoxy-3-hydroxy-
Molecular Weight
470.340
Molecular Weight
470.7 g/mol
Molecular Formula
C30H46O4
Molecular Formula
C30H46O4
Molecular Formula
C30H46O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.644
Quantitative Estimate Of Drug Likeness（Qed）
0.425