Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16304
- Core Entity Id
- 21293
- Source Entity Count
- 1
- Preferred Name
- Deacetoxyvinblastine
- Name En
- Pubchem Id
- 5316334
- Smiles Canonical
- CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(CC(C8N6)(C(=O)OC)O)(C=CC9)CC)OC)C(=O)OC)O
- Molecular Formula
- C43H54N4O7
- Molecular Weight
- 738.9260
- Inchikey
- IUQXBNZTRXACHI-IVKXJRDDSA-N
- Inchi
- InChI=1S/C43H54N4O7/c1-6-39-14-10-16-47-18-15-41(36(39)47)29-19-30(33(52-3)20-32(29)45-35(41)43(51,24-39)38(49)54-5)42(37(48)53-4)22-26-21-40(50,7-2)25-46(23-26)17-13-28-27-11-8-9-12-31(27)44-34(28)42/h8-12,14,19-20,26,35-36,44-45,50-51H,6-7,13,15-18,21-25H2,1-5H3/t26?,35-,36?,39?,40?,41?,42+,43-/m1/s1
- Isomeric Smiles
- CCC1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C[C@@]([C@@H]8N6)(C(=O)OC)O)(C=CC9)CC)OC)C(=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 4.4250
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deacetoxyvinblastine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Deacetoxyvinblastine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deacetoxyvinblastine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Deacetoxyvinblastine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
长春花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG CHUN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Madagascar Periwinkle
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
长春花CHANG CHUN HUAMadagascar Periwinkle
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022841
Npass
NPC29896
Tcmid
4708
Pub Chem
5316334
Tcmbank
TCMBANKIN023812
Etcm Ingredient
Deacetoxyvinblastine
Itcmdb Generated
ITX-INGREDIENT-A0F66F87D100ITX-INGREDIENT-C67B422B7693
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C43H54N4O7/c1-6-39-14-10-16-47-18-15-41(36(39)47)29-19-30(33(52-3)20-32(29)45-35(41)43(51,24-39)38(49)54-5)42(37(48)53-4)22-26-21-40(50,7-2)25-46(23-26)17-13-28-27-11-8-9-12-31(27)44-34(28)42/h8-12,14,19-20,26,35-36,44-45,50-51H,6-7,13,15-18,21-25H2,1-5H3/t26?,35-,36?,39?,40?,41?,42+,43-/m1/s1
Mol Wt
738.9260000000002
Mol Log P
4.425000000000004
In Ch Ikey
IUQXBNZTRXACHI-IVKXJRDDSA-N
Tcm Name
长春花
Tcm Name2
CHANG CHUN HUA
Reference
2
Num Hdonors
4
Tcm Name En
Madagascar Periwinkle
Drug Likeness
0.213
Num Hacceptors
10
Isomeric Smiles
CCC1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C[C@@]([C@@H]8N6)(C(=O)OC)O)(C=CC9)CC)OC)C(=O)OC)O
Canonical Smiles
CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(CC(C8N6)(C(=O)OC)O)(C=CC9)CC)OC)C(=O)OC)O
Molecular Weight
738.400
Molecular Formula
C43H54N4O7
Molecular Formula
C43H54N4O7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.986
Quantitative Estimate Of Drug Likeness（Qed）
0.213