ITCMDBv1
IngredientID 4126

3-hydroxylanosta-7,9(11),24-trien-21-oic acid

C30H46O3

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4126
Core Entity Id
7773
Source Entity Count
1
Preferred Name
3-hydroxylanosta-7,9(11),24-trien-21-oic acid
Name En
Pubchem Id
15391340
Smiles Canonical
CC(=CCCC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O)C
Molecular Formula
C30H46O3
Molecular Weight
454.6950
Inchikey
QFPLAAZRZNKRRY-GIICLEHTSA-N
Inchi
InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,14,20-21,24-25,31H,8,10,12-13,15-18H2,1-7H3,(H,32,33)/t20-,21-,24+,25+,28-,29-,30+/m1/s1
Isomeric Smiles
CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)C
Cas Id
29220-16-4
Ob Score
24.9155
Mol Logp
7.3198
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
5
Drug Likeness
0.4280
Polar Surface Area
57.5000
Molecular Volume
Alogp

Names

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

Name
3Β-Hydroxylanosta-7,9(11),24-Trien-21-Oic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-beta-Hydroxylanosta-7,9(11),24-trien-21-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-hydroxylanosta-7,9(11),24-trien-21-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-hydroxylanosta-7,9(11),24-trien-21-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-hydroxylanosta-7,9(11),24-trien-21-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta-hydroxylanosta-7,9(11),24-trien-21-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3beta-hydroxylanosta-7,9(11),24-trien-21-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3Β-Hydroxylanosta-7,9(11),24-Trien-21-Oic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3β-hydroxylanosta-7,9(11),24-trien-21-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
29220-16-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
29220-16-4
Role
alias
Source
HERB_v2
Preferred
No
Name
3-DEHYDROTRAMETENOLIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
3-DEHYDROTRAMETENOLIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030530143
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030530143
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2203608
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2203608
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0019485
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0019485
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-62750
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-62750
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2177
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2177
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-28285
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-28285
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12710205
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12710205
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Epi-Dehydrotrametenolic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-epidehydrotrametenolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
CHEMBL226995
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3Β-Hydroxylanosta-7,9(11),24-Trien-21-Oic Acid3-beta-Hydroxylanosta-7,9(11),24-trien-21-oic acid3beta-hydroxylanosta-7,9(11),24-trien-21-oic acid(2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid29220-16-43-DEHYDROTRAMETENOLIC ACIDAKOS030530143CHEMBL2203608CS-0019485DA-62750HY-N2177MS-28285SCHEMBL127102053-Epi-Dehydrotrametenolic Acid3-epidehydrotrametenolic acidCHEMBL226995

Cross References

Trusted external identifiers retained for this final record.

Cas
29220-16-4
Herb
HBIN008243HBIN008720HBIN008476
Npass
NPC84271NPC102414
Tcmid
10310411084110935867
Tcmsp
MOL000274
Sym Map
SMIT00868SMIT21116
Tcm Id
8079
Pub Chem
1539134012133286
Tcmbank
TCMBANKIN013017
Etcm Ingredient
3-beta-Hydroxylanosta-7,9(11),24-trien-21-oic acid3β-hydroxylanosta-7,9(11),24-trien-21-oic acid3-epidehydrotrametenolic acid
Itcmdb Generated
ITX-INGREDIENT-53DD48825660ITX-INGREDIENT-8A2EA7F7A39CITX-INGREDIENT-7F358D2B3AB1ITX-INGREDIENT-DC39EAFAB46A

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,14,20-21,24-25,31H,8,10,12-13,15-18H2,1-7H3,(H,32,33)/t20-,21-,24+,25+,28-,29-,30+/m1/s1
Mol Wt
454.6950000000003
Cas Id
29220-16-4
Mol Log P
7.319800000000009
Version
v1,v2
In Ch Ikey
QFPLAAZRZNKRRY-GIICLEHTSA-N
Ob Score
24.9155225524.916
Suppress
0
Num Hdonors
2
Drug Likeness
0.428
Num Hacceptors
2
Isomeric Smiles
CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)C
Molecule Weight
454.76
Canonical Smiles
CC(=CCCC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O)C
Herb Alias Names
3-DEHYDROTRAMETENOLIC ACID29220-16-4(2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acidCHEMBL2203608SCHEMBL12710205HY-N2177AKOS030530143DA-62750MS-28285CS-0019485
Molecular Weight
454.340
Molecular Weight
454.68
Molecule Formula
C30H46O3
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.9090.932
Quantitative Estimate Of Drug Likeness（Qed）
0.428