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
- 15876
- Core Entity Id
- 20814
- Source Entity Count
- 1
- Preferred Name
- Cyclomicrophylline a
- Name En
- Pubchem Id
- 101603245
- Smiles Canonical
- CC(C1C(CC2(C1(CCC34C2C=CC5C3(C4)CCC(C5(C)CO)N(C)C)C)C)O)N(C)C
- Molecular Formula
- C28H48N2O2
- Molecular Weight
- 444.7040
- Inchikey
- NHTXVOKRJSZBJV-QXDCFKDYSA-N
- Inchi
- InChI=1S/C28H48N2O2/c1-18(29(5)6)23-19(32)15-26(4)21-10-9-20-24(2,17-31)22(30(7)8)11-12-27(20)16-28(21,27)14-13-25(23,26)3/h9-10,18-23,31-32H,11-17H2,1-8H3/t18-,19+,20-,21-,22-,23-,24+,25+,26-,27+,28-/m0/s1
- Isomeric Smiles
- C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@@H]5[C@]3(C4)CC[C@@H]([C@]5(C)CO)N(C)C)C)C)O)N(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0250
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclomicrophylline A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cyclomicrophylline A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyclomicrophylline a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclomicrophylline a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
多乳头黄杨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUO RU TOU HUANG YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Papillose Box*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
多乳头黄杨DUO RU TOU HUANG YANGPapillose Box*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022307
Tcmid
4515
Pub Chem
101603245
Tcmbank
TCMBANKIN048740
Etcm Ingredient
Cyclomicrophylline A
Itcmdb Generated
ITX-INGREDIENT-38D7A7837A40
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H48N2O2/c1-18(29(5)6)23-19(32)15-26(4)21-10-9-20-24(2,17-31)22(30(7)8)11-12-27(20)16-28(21,27)14-13-25(23,26)3/h9-10,18-23,31-32H,11-17H2,1-8H3/t18-,19+,20-,21-,22-,23-,24+,25+,26-,27+,28-/m0/s1
Mol Wt
444.7040000000002
Mol Log P
4.025000000000003
In Ch Ikey
NHTXVOKRJSZBJV-QXDCFKDYSA-N
Tcm Name
多乳头黄杨
Tcm Name2
DUO RU TOU HUANG YANG
Mol2 Path
/TCM_database/2007_3d_all/04516.mol2
Reference
5216
Num Hdonors
2
Tcm Name En
Papillose Box*
Drug Likeness
0.643
Num Hacceptors
4
Isomeric Smiles
C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@@H]5[C@]3(C4)CC[C@@H]([C@]5(C)CO)N(C)C)C)C)O)N(C)C
Canonical Smiles
CC(C1C(CC2(C1(CCC34C2C=CC5C3(C4)CCC(C5(C)CO)N(C)C)C)C)O)N(C)C
Molecular Weight
444.370
Molecular Weight
444.7 g/mol
Molecular Formula
C28H48N2O2
Molecular Formula
C28H48N2O2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.897
Quantitative Estimate Of Drug Likeness（Qed）
0.643