Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24731
- Core Entity Id
- 30683
- Source Entity Count
- 1
- Preferred Name
- Betulonic acid
- Name En
- Pubchem Id
- 122844
- Smiles Canonical
- CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C(=O)O
- Molecular Formula
- C30H46O3
- Molecular Weight
- 454.6950
- Inchikey
- SLJTWDNVZKIDAU-SVAFSPIFSA-N
- Inchi
- InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30-/m0/s1
- Isomeric Smiles
- CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C(=O)O
- Cas Id
- 4481-62-3
- Ob Score
- 16.8337
- Mol Logp
- 7.2977
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Liquidambaric Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Betulonic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Betulonic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Betulonic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Betulonic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Liquidambaric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Liquidambaric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Liquidambaric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Liquidambaric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
betulonicacid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-1-Isopropenyl-5a,5b,8,8,11a-pentamethyl-9-oxo-eicosahydro-cyclopenta[a]chrysene-3a-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-Deoxy-3-oxo-betulinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-Oxolup-20(29)-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Oxolup-20(29)-en-28-oic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-Oxolup-20(29)-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4481-62-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4481-62-3
Role
alias
Source
TCMBank
Preferred
No
Name
4481-62-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
7C1UV6ITF5
Role
alias
Source
HERB_v2
Preferred
No
Name
7C1UV6ITF5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS-051817
Role
alias
Source
TCMBank
Preferred
No
Name
Betulonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Betulonicacid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Betunolic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Betunolic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
LIQUIDAMBRONIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
LIQUIDAMBRONIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
Liquidambaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Liquidambaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Liquidambaric acid
Role
alias
Source
TCMBank
Preferred
No
Name
Lup-20(29)-en-28-oic acid, 3-oxo-
Role
alias
Source
TCMBank
Preferred
No
Name
Lup-20(29)-en-28-oic acid, 3-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lup-20(29)-en-28-oic acid, 3-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
betulonicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Liquidambaric Acidbetulonicacid(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-1-Isopropenyl-5a,5b,8,8,11a-pentamethyl-9-oxo-eicosahydro-cyclopenta[a]chrysene-3a-carboxylic acid3-Deoxy-3-oxo-betulinic acid3-Oxolup-20(29)-en-28-oic acid4481-62-37C1UV6ITF5AIDS-051817Betunolic AcidLIQUIDAMBRONIC ACIDLup-20(29)-en-28-oic acid, 3-oxo-
Cross References
Trusted external identifiers retained for this final record.
Cas
4481-62-3
Hit
C1181
Herb
HBIN018381HBIN018382HBIN033368
Npass
NPC192744
Tcmid
23383257232573
Tcmsp
MOL001996
Sym Map
SMIT04322SMIT14465SMIT25077
Tcm Id
24505
Pub Chem
122844137704516
Tcmbank
TCMBANKIN014986TCMBANKIN037761TCMBANKIN058703
Etcm Ingredient
Betulonic acidbetulonicacid
Itcmdb Generated
ITX-INGREDIENT-5D441DBEE60DITX-INGREDIENT-8EF2FB6DCAC5ITX-INGREDIENT-CA5072BBDCB6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30-/m0/s1
Mol Wt
454.6950000000003
Cas Id
4481-62-3
Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C(=O)O
Mol Log P
7.297700000000008
Version
v1,v2v2
In Ch Ikey
SLJTWDNVZKIDAU-SVAFSPIFSA-N
Ob Score
16.83371616.8337161616.834
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/02338.mol2
Reference
660, 3806, 5254, 5479
Num Hdonors
1
Drug Likeness
0.445
Num Hacceptors
2
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C(=O)O
Molecule Weight
454.76
Canonical Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C(=O)O
Herb Alias Names
4481-62-3Liquidambaric acidBetunolic AcidBetulonicacidLup-20(29)-en-28-oic acid, 3-oxo-3-Oxolup-20(29)-en-28-oic acid7C1UV6ITF5(+)-Betulonic AcidLIQUIDAMBRONIC ACID
Molecular Weight
454.340
Molecular Weight
454.68454.7 g/mol
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.7390.779
Quantitative Estimate Of Drug Likeness（Qed）
0.445