Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 57
- Core Entity Id
- 593
- Source Entity Count
- 1
- Preferred Name
- 21beta,22alpha-o-diangeloyl-r1-barrigenol
- Name En
- Pubchem Id
- 6438557
- Smiles Canonical
- CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)O)C)CO)OC(=O)C(=CC)C
- Molecular Formula
- C40H62O8
- Molecular Weight
- 670.9280
- Inchikey
- FWXLVXABZRYLST-WGXYYQAWSA-N
- Inchi
- InChI=1S/C40H62O8/c1-12-22(3)33(45)47-31-32(48-34(46)23(4)13-2)40(21-41)25(20-35(31,5)6)24-14-15-27-37(9)18-17-28(42)36(7,8)26(37)16-19-38(27,10)39(24,11)29(43)30(40)44/h12-14,25-32,41-44H,15-21H2,1-11H3/b22-12-,23-13+/t25-,26-,27+,28-,29-,30+,31-,32-,37-,38+,39-,40-/m0/s1
- Isomeric Smiles
- C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C\C)/C
- Cas Id
- Ob Score
- Mol Logp
- 6.0587
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
21beta,22alpha-o-diangeloyl-r1-barrigenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
21beta,22alpha-o-diangeloyl-r1-barrigenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
21,22-Darb
Role
alias
Source
HERB_v2
Preferred
No
Name
21,22-Darb
Role
alias
Source
itcmdb_public
Preferred
No
Name
21,22-Di-O-angeloyl-R(1)-barrigenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
21,22-Di-O-angeloyl-R(1)-barrigenol
Role
alias
Source
HERB_v2
Preferred
No
Name
92948-00-0
Role
alias
Source
HERB_v2
Preferred
No
Name
92948-00-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-ene-3,15,16,21,22,28-hexol, 3-azido-7,12-dihydroxy-N-(2-(2-(iodo-125I)-1H-imidazol-4-yl)ethyl)-, (3beta,15alpha,16alpha,21beta(Z),22alpha(Z))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-ene-3,15,16,21,22,28-hexol, 3-azido-7,12-dihydroxy-N-(2-(2-(iodo-125I)-1H-imidazol-4-yl)ethyl)-, (3beta,15alpha,16alpha,21beta(Z),22alpha(Z))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
21,22-Darb21,22-Di-O-angeloyl-R(1)-barrigenol92948-00-0Olean-12-ene-3,15,16,21,22,28-hexol, 3-azido-7,12-dihydroxy-N-(2-(2-(iodo-125I)-1H-imidazol-4-yl)ethyl)-, (3beta,15alpha,16alpha,21beta(Z),22alpha(Z))-[(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003552
Npass
NPC198302
Tcmid
3982142892
Pub Chem
6438557
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H62O8/c1-12-22(3)33(45)47-31-32(48-34(46)23(4)13-2)40(21-41)25(20-35(31,5)6)24-14-15-27-37(9)18-17-28(42)36(7,8)26(37)16-19-38(27,10)39(24,11)29(43)30(40)44/h12-14,25-32,41-44H,15-21H2,1-11H3/b22-12-,23-13+/t25-,26-,27+,28-,29-,30+,31-,32-,37-,38+,39-,40-/m0/s1
Mol Wt
670.9280000000002
Mol Log P
6.05870000000001
In Ch Ikey
FWXLVXABZRYLST-WGXYYQAWSA-N
Num Hdonors
4
Drug Likeness
0.158
Num Hacceptors
8
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C\C)/C
Canonical Smiles
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)O)C)CO)OC(=O)C(=CC)C
Herb Alias Names
21,22-Darb92948-00-021,22-Di-O-angeloyl-R(1)-barrigenol[(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoateOlean-12-ene-3,15,16,21,22,28-hexol, 3-azido-7,12-dihydroxy-N-(2-(2-(iodo-125I)-1H-imidazol-4-yl)ethyl)-, (3beta,15alpha,16alpha,21beta(Z),22alpha(Z))-
Molecular Formula
C40H62O8
Num Rotatable Bonds
5