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
- 36695
- Core Entity Id
- 43983
- Source Entity Count
- 1
- Preferred Name
- Wiedemannioside d
- Name En
- Pubchem Id
- 16139154
- Smiles Canonical
- CC(C)CC(C(=O)NC(CCCNC1=NCCCN1)C(=O)N2CCCC2C(=O)NC(C)C(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CC=C(C=C7)F)NC(=O)C(CC8=CC9=CC=CC=C9C=C8)NC(=O)C
- Molecular Formula
- C78H100FN19O12
- Molecular Weight
- 1514.7770
- Inchikey
- XQNSRBVGRUZKMM-NAKVOYMASA-N
- Inchi
- InChI=1S/C78H100FN19O12/c1-44(2)35-60(69(103)92-59(22-12-31-84-78-85-32-14-33-86-78)76(110)98-34-13-23-66(98)75(109)89-45(3)67(80)101)93-72(106)63(39-51-41-87-56-19-9-7-17-54(51)56)95-68(102)58(21-11-30-83-77(81)82)91-74(108)65(43-99)97-73(107)64(40-52-42-88-57-20-10-8-18-55(52)57)96-71(105)62(37-47-25-28-53(79)29-26-47)94-70(104)61(90-46(4)100)38-48-24-27-49-15-5-6-16-50(49)36-48/h5-10,15-20,24-29,36,41-42,44-45,58-66,87-88,99H,11-14,21-23,30-35,37-40,43H2,1-4H3,(H2,80,101)(H,89,109)(H,90,100)(H,91,108)(H,92,103)(H,93,106)(H,94,104)(H,95,102)(H,96,105)(H,97,107)(H4,81,82,83)(H2,84,85,86)/t45-,58+,59+,60+,61-,62-,63-,64-,65+,66+/m1/s1
- Isomeric Smiles
- C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC2=NCCCN2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@@H](CC7=CC=C(C=C7)F)NC(=O)[C@@H](CC8=CC9=CC=CC=C9C=C8)NC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.1122
- Num H Donors
- 18
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 38
- Drug Likeness
- 0.0150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Wiedemannioside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wiedemannioside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
wiedemannioside d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048243
Tcmid
22649
Pub Chem
16139154
Tcmbank
TCMBANKIN041567
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C78H100FN19O12/c1-44(2)35-60(69(103)92-59(22-12-31-84-78-85-32-14-33-86-78)76(110)98-34-13-23-66(98)75(109)89-45(3)67(80)101)93-72(106)63(39-51-41-87-56-19-9-7-17-54(51)56)95-68(102)58(21-11-30-83-77(81)82)91-74(108)65(43-99)97-73(107)64(40-52-42-88-57-20-10-8-18-55(52)57)96-71(105)62(37-47-25-28-53(79)29-26-47)94-70(104)61(90-46(4)100)38-48-24-27-49-15-5-6-16-50(49)36-48/h5-10,15-20,24-29,36,41-42,44-45,58-66,87-88,99H,11-14,21-23,30-35,37-40,43H2,1-4H3,(H2,80,101)(H,89,109)(H,90,100)(H,91,108)(H,92,103)(H,93,106)(H,94,104)(H,95,102)(H,96,105)(H,97,107)(H4,81,82,83)(H2,84,85,86)/t45-,58+,59+,60+,61-,62-,63-,64-,65+,66+/m1/s1
Mol Wt
1514.777
Smiles
CC(C)CC(C(=O)NC(CCCNC1=NCCCN1)C(=O)N2CCCC2C(=O)NC(C)C(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CC=C(C=C7)F)NC(=O)C(CC8=CC9=CC=CC=C9C=C8)NC(=O)C
Mol Log P
1.112169999999979
In Ch Ikey
XQNSRBVGRUZKMM-NAKVOYMASA-N
Mol2 Path
/TCM_database/2007_3d_all/22665.mol2
Reference
5449
Num Hdonors
18
Drug Likeness
0.015
Num Hacceptors
16
Isomeric Smiles
C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC2=NCCCN2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@@H](CC7=CC=C(C=C7)F)NC(=O)[C@@H](CC8=CC9=CC=CC=C9C=C8)NC(=O)C
Canonical Smiles
CC(C)CC(C(=O)NC(CCCNC1=NCCCN1)C(=O)N2CCCC2C(=O)NC(C)C(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CC=C(C=C7)F)NC(=O)C(CC8=CC9=CC=CC=C9C=C8)NC(=O)C
Molecular Formula
C78H100FN19O12
Molecular Formula
C78H100FN19O12
Num Rotatable Bonds
38