Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33825
- Core Entity Id
- 40794
- Source Entity Count
- 1
- Preferred Name
- Squasapogenol
- Name En
- Pubchem Id
- 192439
- Smiles Canonical
- CC1(CC(C2(CCC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C)O)C
- Molecular Formula
- C30H48O2
- Molecular Weight
- 440.7120
- Inchikey
- ZQENWRDSPSBPLG-FDFUJUHWSA-N
- Inchi
- InChI=1S/C30H48O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9-10,21-24,31-32H,11-18H2,1-8H3/t21?,22-,23+,24-,27-,28+,29-,30-/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@@]3(C(=C1CC(C[C@H]2O)(C)C)C=C[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.0598
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Squasapogenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Squasapogenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Squasapogenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
squasapogenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,6aR,6bS,8aR,9R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,9-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6aR,6bS,8aR,9R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,9-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
149183-66-4
Role
alias
Source
HERB_v2
Preferred
No
Name
149183-66-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20933568
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20933568
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-11,13(18)-diene-3,22-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-11,13(18)-diene-3,22-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleana-11,13(18)-diene-3,22-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleana-11,13(18)-diene-3,22-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleana-11,13(18)-diene-3,22-diol, (3beta,22beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleana-11,13(18)-diene-3,22-diol, (3beta,22beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,6aR,6bS,8aR,9R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,9-diol149183-66-4DTXSID20933568Olean-11,13(18)-diene-3,22-diolOleana-11,13(18)-diene-3,22-diolOleana-11,13(18)-diene-3,22-diol, (3beta,22beta)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044669
Npass
NPC6678
Tcmid
20234
Pub Chem
192439
Tcmbank
TCMBANKIN020398
Etcm Ingredient
Squasapogenol
Itcmdb Generated
ITX-INGREDIENT-8408865155A6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9-10,21-24,31-32H,11-18H2,1-8H3/t21?,22-,23+,24-,27-,28+,29-,30-/m1/s1
Mol Wt
440.7120000000003
Smiles
CC1(CC(C2(CCC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C)O)C
Mol Log P
7.059800000000009
In Ch Ikey
ZQENWRDSPSBPLG-FDFUJUHWSA-N
Num Hdonors
2
Drug Likeness
0.423
Num Hacceptors
2
Isomeric Smiles
C[C@@]12CC[C@@]3(C(=C1CC(C[C@H]2O)(C)C)C=C[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C
Canonical Smiles
CC1(CC(C2(CCC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C)O)C
Herb Alias Names
149183-66-4Olean-11,13(18)-diene-3,22-diolOleana-11,13(18)-diene-3,22-diol, (3beta,22beta)-(3S,6aR,6bS,8aR,9R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,9-diolDTXSID20933568Oleana-11,13(18)-diene-3,22-diol
Molecular Weight
440.370
Molecular Weight
440.7 g/mol
Molecular Formula
C30H48O2
Molecular Formula
C30H48O2
Molecular Formula
C30H48O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.921
Quantitative Estimate Of Drug Likeness（Qed）
0.423