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
- 22097
- Core Entity Id
- 27745
- Source Entity Count
- 1
- Preferred Name
- Indicanine d
- Name En
- Pubchem Id
- 10328008
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCCC(CO)OC1=CC=C(C=C1)C2=COC3=C(C(=C(C(=C3C2=O)O)CC=C(C)C)O)CC(C(=C)C)O
- Molecular Formula
- C51H78O7
- Molecular Weight
- 803.1780
- Inchikey
- KXBPSKSPRYVSAE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C51H78O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-42(36-52)58-41-32-30-40(31-33-41)45-37-57-51-44(35-46(53)39(4)5)48(54)43(34-29-38(2)3)49(55)47(51)50(45)56/h29-33,37,42,46,52-55H,4,6-28,34-36H2,1-3,5H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCC(CO)OC1=CC=C(C=C1)C2=COC3=C(C(=C(C(=C3C2=O)O)CC=C(C)C)O)CC(C(=C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 13.5913
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 32
- Drug Likeness
- 0.0370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Indicanine D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Indicanine D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Indicanine d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Indicanine d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
刺桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coral-tree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
刺桐CI TONGCoral-tree
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030093
Npass
NPC25811
Tcmid
11013
Pub Chem
10328008
Tcmbank
TCMBANKIN047052
Etcm Ingredient
Indicanine D
Itcmdb Generated
ITX-INGREDIENT-3D6CD74EFF21
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C51H78O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-42(36-52)58-41-32-30-40(31-33-41)45-37-57-51-44(35-46(53)39(4)5)48(54)43(34-29-38(2)3)49(55)47(51)50(45)56/h29-33,37,42,46,52-55H,4,6-28,34-36H2,1-3,5H3
Mol Wt
803.1779999999999
Mol Log P
13.59129999999997
In Ch Ikey
KXBPSKSPRYVSAE-UHFFFAOYSA-N
Tcm Name
刺桐
Tcm Name2
CI TONG
Mol2 Path
/TCM_database/2007_3d_all/11015.mol2
Reference
5220
Num Hdonors
4
Tcm Name En
Coral-tree
Drug Likeness
0.037
Num Hacceptors
7
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCC(CO)OC1=CC=C(C=C1)C2=COC3=C(C(=C(C(=C3C2=O)O)CC=C(C)C)O)CC(C(=C)C)O
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCC(CO)OC1=CC=C(C=C1)C2=COC3=C(C(=C(C(=C3C2=O)O)CC=C(C)C)O)CC(C(=C)C)O
Molecular Weight
802.570
Molecular Weight
803.2 g/mol
Molecular Formula
C51H78O7
Molecular Formula
C51H78O7
Num Rotatable Bonds
32
Fda Maximum Daily Dose (Fdamdd)
0.410
Quantitative Estimate Of Drug Likeness（Qed）
0.037