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
- 20222
- Core Entity Id
- 25658
- Source Entity Count
- 1
- Preferred Name
- Giraldine h
- Name En
- Pubchem Id
- 101341141
- Smiles Canonical
- CCC(C)C(=O)OC1C2CC3C1C(CC2OC)(C4(C(C5C36C4N(CC5(CCC6OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)N)CC)OC)O)O
- Molecular Formula
- C41H59N3O11
- Molecular Weight
- 769.9330
- Inchikey
- AZHOXLAQVUZTSD-GXZCFPQZSA-N
- Inchi
- InChI=1S/C41H59N3O11/c1-8-21(3)35(47)55-31-24-17-25-30(31)39(49,18-27(24)51-5)41(50)33(53-7)32-38(15-14-28(52-6)40(25,32)37(41)44(9-2)19-38)20-54-36(48)23-12-10-11-13-26(23)43-34(46)22(4)16-29(42)45/h10-13,21-22,24-25,27-28,30-33,37,49-50H,8-9,14-20H2,1-7H3,(H2,42,45)(H,43,46)/t21-,22-,24+,25+,27-,28-,30+,31-,32+,33-,37-,38-,39+,40-,41+/m0/s1
- Isomeric Smiles
- CC[C@H](C)C(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](C[C@@H]2OC)([C@]4([C@H]([C@H]5[C@]36[C@@H]4N(C[C@@]5(CC[C@@H]6OC)COC(=O)C7=CC=CC=C7NC(=O)[C@@H](C)CC(=O)N)CC)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5286
- Num H Donors
- 4
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.2020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Giraldine h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Giraldine h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
giraldine h
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027808
Npass
NPC108536
Tcmid
8454
Pub Chem
101341141
Tcmbank
TCMBANKIN044048
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H59N3O11/c1-8-21(3)35(47)55-31-24-17-25-30(31)39(49,18-27(24)51-5)41(50)33(53-7)32-38(15-14-28(52-6)40(25,32)37(41)44(9-2)19-38)20-54-36(48)23-12-10-11-13-26(23)43-34(46)22(4)16-29(42)45/h10-13,21-22,24-25,27-28,30-33,37,49-50H,8-9,14-20H2,1-7H3,(H2,42,45)(H,43,46)/t21-,22-,24+,25+,27-,28-,30+,31-,32+,33-,37-,38-,39+,40-,41+/m0/s1
Mol Wt
769.9330000000001
Smiles
CCC(C)C(=O)OC1C2CC3C1C(CC2OC)(C4(C(C5C36C4N(CC5(CCC6OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)N)CC)OC)O)O
Mol Log P
2.528600000000004
In Ch Ikey
AZHOXLAQVUZTSD-GXZCFPQZSA-N
Mol2 Path
/TCM_database/2007_3d_all/08455.mol2
Reference
4278
Num Hdonors
4
Drug Likeness
0.202
Num Hacceptors
12
Isomeric Smiles
CC[C@H](C)C(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](C[C@@H]2OC)([C@]4([C@H]([C@H]5[C@]36[C@@H]4N(C[C@@]5(CC[C@@H]6OC)COC(=O)C7=CC=CC=C7NC(=O)[C@@H](C)CC(=O)N)CC)OC)O)O
Canonical Smiles
CCC(C)C(=O)OC1C2CC3C1C(CC2OC)(C4(C(C5C36C4N(CC5(CCC6OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)N)CC)OC)O)O
Molecular Weight
769.9 g/mol
Molecular Formula
C41H59N3O11
Molecular Formula
C41H59N3O11
Num Rotatable Bonds
14