Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15414
- Core Entity Id
- 20300
- Source Entity Count
- 1
- Preferred Name
- Crocusatin h
- Name En
- Pubchem Id
- 637013
- Smiles Canonical
- CC1=C(C(CC(C1)O)(C)C)C(CC(=O)O)O
- Molecular Formula
- C12H20O4
- Molecular Weight
- 228.2880
- Inchikey
- FSOYBCXXCQPHMB-IUCAKERBSA-N
- Inchi
- InChI=1S/C12H20O4/c1-7-4-8(13)6-12(2,3)11(7)9(14)5-10(15)16/h8-9,13-14H,4-6H2,1-3H3,(H,15,16)/t8-,9-/m0/s1
- Isomeric Smiles
- CC1=C(C(C[C@H](C1)O)(C)C)[C@H](CC(=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3194
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Crocusatin H
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Crocusatin H
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Crocusatin H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Crocusatin H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Crocusatin h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Crocusatin h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
藏红花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZANG HONG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Saffron Crocus Stigma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-3-(4-hydroxy-2,6,6-trimethyl-cyclohex-1-enyl)-propionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-3-(4-hydroxy-2,6,6-trimethyl-cyclohex-1-enyl)-propionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
474266-67-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
474266-67-6
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50260194
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50260194
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL451014
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL451014
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
藏红花ZANG HONG HUASaffron Crocus Stigma(3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid3-Hydroxy-3-(4-hydroxy-2,6,6-trimethyl-cyclohex-1-enyl)-propionic acid474266-67-6BDBM50260194CHEMBL451014
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021729
Npass
NPC246458
Tcmid
4259
Sym Map
SMIT23155
Pub Chem
637013
Tcmbank
TCMBANKIN041366
Etcm Ingredient
Crocusatin H
Itcmdb Generated
ITX-INGREDIENT-24C5F6E76304ITX-INGREDIENT-47091EA0ADCE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H20O4/c1-7-4-8(13)6-12(2,3)11(7)9(14)5-10(15)16/h8-9,13-14H,4-6H2,1-3H3,(H,15,16)/t8-,9-/m0/s1
Mol Wt
228.288
Mol Log P
1.3194
Version
v2
In Ch Ikey
FSOYBCXXCQPHMB-IUCAKERBSA-N
Suppress
0
Tcm Name
藏红花
Tcm Name2
ZANG HONG HUA
Mol2 Path
/TCM_database/2007_3d_all/04260.mol2
Reference
4653
Num Hdonors
3
Tcm Name En
Saffron Crocus Stigma
Drug Likeness
0.637
Num Hacceptors
3
Isomeric Smiles
CC1=C(C(C[C@H](C1)O)(C)C)[C@H](CC(=O)O)O
Canonical Smiles
CC1=C(C(CC(C1)O)(C)C)C(CC(=O)O)O
Herb Alias Names
CHEMBL4510143-Hydroxy-3-(4-hydroxy-2,6,6-trimethyl-cyclohex-1-enyl)-propionic acid(3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid(3S)-3-hydroxy-3-((4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)propanoic acidBDBM50260194474266-67-6
Molecular Weight
228.140
Molecular Weight
228.28 g/mol
Molecular Formula
C12H20O4
Molecular Formula
C12H20O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.104
Quantitative Estimate Of Drug Likeness（Qed）
0.637