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
- 4047
- Core Entity Id
- 7684
- Source Entity Count
- 1
- Preferred Name
- 3beta-acetoxynorerythrosuamine
- Name En
- Pubchem Id
- 101606278
- Smiles Canonical
- CC1C2C(CCC1=CC(=O)OCCNC)C3(CCC(C(C3C(=O)C2O)(C)C(=O)OC)OC(=O)C)C
- Molecular Formula
- C26H39NO8
- Molecular Weight
- 493.5970
- Inchikey
- ZOUDXIRZNFOLPL-HXNTZWAYSA-N
- Inchi
- InChI=1S/C26H39NO8/c1-14-16(13-19(29)34-12-11-27-5)7-8-17-20(14)21(30)22(31)23-25(17,3)10-9-18(35-15(2)28)26(23,4)24(32)33-6/h13-14,17-18,20-21,23,27,30H,7-12H2,1-6H3/b16-13+/t14-,17-,18+,20-,21+,23+,25+,26-/m1/s1
- Isomeric Smiles
- C[C@H]\1[C@@H]2[C@@H](CC/C1=C\C(=O)OCCNC)[C@@]3(CC[C@@H]([C@@]([C@H]3C(=O)[C@H]2O)(C)C(=O)OC)OC(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 1.8086
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta-acetoxynorerythrosuamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta-acetoxynorerythrosuamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3beta-acetoxynorerythrosuamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3β-acetoxynorerythrosuamine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3β-acetoxynorerythrosuamine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008156
Tcmid
25340265
Tcm Id
243218175
Pub Chem
101606278
Tcmbank
TCMBANKIN049766
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H39NO8/c1-14-16(13-19(29)34-12-11-27-5)7-8-17-20(14)21(30)22(31)23-25(17,3)10-9-18(35-15(2)28)26(23,4)24(32)33-6/h13-14,17-18,20-21,23,27,30H,7-12H2,1-6H3/b16-13+/t14-,17-,18+,20-,21+,23+,25+,26-/m1/s1
Mol Wt
493.5970000000003
Smiles
CC1C2C(CCC1=CC(=O)OCCNC)C3(CCC(C(C3C(=O)C2O)(C)C(=O)OC)OC(=O)C)C
Mol Log P
1.8086
In Ch Ikey
ZOUDXIRZNFOLPL-HXNTZWAYSA-N
Mol2 Path
/TCM_database/2003_3d_all/75.mol2
Reference
1, 5, 661
Num Hdonors
2
Drug Likeness
0.246
Num Hacceptors
9
Isomeric Smiles
C[C@H]\1[C@@H]2[C@@H](CC/C1=C\C(=O)OCCNC)[C@@]3(CC[C@@H]([C@@]([C@H]3C(=O)[C@H]2O)(C)C(=O)OC)OC(=O)C)C
Canonical Smiles
CC1C2C(CCC1=CC(=O)OCCNC)C3(CCC(C(C3C(=O)C2O)(C)C(=O)OC)OC(=O)C)C
Molecular Weight
493.6 g/mol
Molecular Formula
C26H39NO8
Molecular Formula
C26H39NO8
Num Rotatable Bonds
6