Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36459
- Core Entity Id
- 43718
- Source Entity Count
- 1
- Preferred Name
- Vincadioline
- Name En
- Pubchem Id
- 73832231
- Smiles Canonical
- CCC1(CN2CCC3=C(C(CC(C2)C1O)(C4=C(C=C5C(=C4)C67CCN8C6C(C=CC8)(C(C(C7N5C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC9=CC=CC=C39)O
- Molecular Formula
- C46H58N4O10
- Molecular Weight
- 826.9880
- Inchikey
- IFGMHVGAHYXLIZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C46H58N4O10/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(57-5)22-33(30)48(4)38(44)46(56,41(54)59-7)39(42)60-26(3)51)45(40(53)58-6)23-27-24-49(25-43(55,9-2)36(27)52)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,52,55-56H,8-9,15,17-20,23-25H2,1-7H3
- Isomeric Smiles
- CCC1(CN2CCC3=C(C(CC(C2)C1O)(C4=C(C=C5C(=C4)C67CCN8C6C(C=CC8)(C(C(C7N5C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC9=CC=CC=C39)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9617
- Num H Donors
- 4
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vincadioline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vincadioline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vincadioline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vincadioline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
56897-74-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
56897-74-6
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20859552
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20859552
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
56897-74-6DTXSID20859552
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047939
Npass
NPC157671
Tcmid
22472
Tcm Id
18724214
Pub Chem
73832231
Tcmbank
TCMBANKIN036264
Etcm Ingredient
Vincadioline
Itcmdb Generated
ITX-INGREDIENT-1F138A6982A6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C46H58N4O10/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(57-5)22-33(30)48(4)38(44)46(56,41(54)59-7)39(42)60-26(3)51)45(40(53)58-6)23-27-24-49(25-43(55,9-2)36(27)52)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,52,55-56H,8-9,15,17-20,23-25H2,1-7H3
Mol Wt
826.9880000000003
Smiles
CCC1(CN2CCC3=C(C(CC(C2)C1O)(C4=C(C=C5C(=C4)C67CCN8C6C(C=CC8)(C(C(C7N5C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC9=CC=CC=C39)O
Mol Log P
2.961700000000004
In Ch Ikey
IFGMHVGAHYXLIZ-UHFFFAOYSA-N
Num Hdonors
4
Drug Likeness
0.156
Num Hacceptors
13
Isomeric Smiles
CCC1(CN2CCC3=C(C(CC(C2)C1O)(C4=C(C=C5C(=C4)C67CCN8C6C(C=CC8)(C(C(C7N5C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC9=CC=CC=C39)O
Canonical Smiles
CCC1(CN2CCC3=C(C(CC(C2)C1O)(C4=C(C=C5C(=C4)C67CCN8C6C(C=CC8)(C(C(C7N5C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC9=CC=CC=C39)O
Herb Alias Names
DTXSID2085955256897-74-6
Molecular Weight
826.420
Molecular Weight
0
Molecular Formula
C46H58N4O10
Molecular Formula
C46H58N4O10
Molecular Formula
C46H58N4O10
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.965
Quantitative Estimate Of Drug Likeness（Qed）
0.156