Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39013
- Core Entity Id
- 69785
- Source Entity Count
- 1
- Preferred Name
- 17beta-hydroxy-3,16-dioxo-28-norolean-12-ene
- Name En
- Pubchem Id
- 70865587
- Smiles Canonical
- CC(C)(C)OC(=O)NC(C1CC=CC=C1)C(=O)N2CCCC2CNC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C7=CC=CC=C7)NC(=O)OC(C)(C)C
- Molecular Formula
- C51H61N7O7
- Molecular Weight
- 884.0910
- Inchikey
- WULAJBHBBXZCGU-CUTHWQGHSA-N
- Inchi
- InChI=1S/C51H61N7O7/c1-50(2,3)64-48(62)55-42(36-15-9-7-10-16-36)46(60)57-29-13-19-39(57)31-53-45(59)38-27-23-34(24-28-38)33-21-25-35(26-22-33)40-32-52-44(54-40)41-20-14-30-58(41)47(61)43(37-17-11-8-12-18-37)56-49(63)65-51(4,5)6/h7-12,15,17-18,21-28,32,36,39,41-43H,13-14,16,19-20,29-31H2,1-6H3,(H,52,54)(H,53,59)(H,55,62)(H,56,63)/t36?,39-,41-,42+,43+/m0/s1
- Isomeric Smiles
- CC(C)(C)OC(=O)N[C@H](C1CC=CC=C1)C(=O)N2CCC[C@H]2CNC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)[C@@H](C7=CC=CC=C7)NC(=O)OC(C)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.4196
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
17beta-hydroxy-3,16-dioxo-28-norolean-12-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
17beta-hydroxy-3,16-dioxo-28-norolean-12-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL13258900
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13258900
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL13258900
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001996
Tcmid
10056
Pub Chem
70865587
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C51H61N7O7/c1-50(2,3)64-48(62)55-42(36-15-9-7-10-16-36)46(60)57-29-13-19-39(57)31-53-45(59)38-27-23-34(24-28-38)33-21-25-35(26-22-33)40-32-52-44(54-40)41-20-14-30-58(41)47(61)43(37-17-11-8-12-18-37)56-49(63)65-51(4,5)6/h7-12,15,17-18,21-28,32,36,39,41-43H,13-14,16,19-20,29-31H2,1-6H3,(H,52,54)(H,53,59)(H,55,62)(H,56,63)/t36?,39-,41-,42+,43+/m0/s1
Mol Wt
884.0909999999999
Mol Log P
8.419600000000006
In Ch Ikey
WULAJBHBBXZCGU-CUTHWQGHSA-N
Num Hdonors
4
Drug Likeness
0.11
Num Hacceptors
8
Isomeric Smiles
CC(C)(C)OC(=O)N[C@H](C1CC=CC=C1)C(=O)N2CCC[C@H]2CNC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)[C@@H](C7=CC=CC=C7)NC(=O)OC(C)(C)C
Canonical Smiles
CC(C)(C)OC(=O)NC(C1CC=CC=C1)C(=O)N2CCCC2CNC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C7=CC=CC=C7)NC(=O)OC(C)(C)C
Herb Alias Names
SCHEMBL13258900
Molecular Formula
C51H61N7O7
Num Rotatable Bonds
12