Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 12Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35587
- Core Entity Id
- 42745
- Source Entity Count
- 1
- Preferred Name
- Tretinoin
- Name En
- Pubchem Id
- 444795
- Smiles Canonical
- CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
- Molecular Formula
- C20H28O2
- Molecular Weight
- 300.4420
- Inchikey
- SHGAZHPCJJPHSC-YCNIQYBTSA-N
- Inchi
- InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
- Isomeric Smiles
- CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
- Cas Id
- Ob Score
- Mol Logp
- 5.6026
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tretinoin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tretinoin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tretinoin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
302-79-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
302-79-4
Role
alias
Source
HERB_v2
Preferred
No
Name
ATRA
Role
alias
Source
itcmdb_public
Preferred
No
Name
ATRA
Role
alias
Source
HERB_v2
Preferred
No
Name
Renova
Role
alias
Source
HERB_v2
Preferred
No
Name
Renova
Role
alias
Source
itcmdb_public
Preferred
No
Name
Retin-A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Retin-A
Role
alias
Source
HERB_v2
Preferred
No
Name
Retinoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Retinoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vesanoid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vesanoid
Role
alias
Source
HERB_v2
Preferred
No
Name
Vitamin A acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vitamin A acid
Role
alias
Source
HERB_v2
Preferred
No
Name
all-trans-Retinoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
all-trans-Retinoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Retinoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Retinoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
302-79-4ATRARenovaRetin-ARetinoic acidVesanoidVitamin A acidall-trans-Retinoic acidtrans-Retinoic acid
Cross References
Trusted external identifiers retained for this final record.
Hit
C0456
Herb
HBIN046885
Npass
NPC317177
Tcmid
33217
Pub Chem
444795
Tcmbank
TCMBANKIN024475
Drug Bank
DB00755
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
Mol Wt
300.4420000000001
Smiles
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
Mol Log P
5.602600000000005
In Ch Ikey
SHGAZHPCJJPHSC-YCNIQYBTSA-N
Num Hdonors
1
Drug Likeness
0.53
Num Hacceptors
1
Isomeric Smiles
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
Canonical Smiles
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
Herb Alias Names
Retinoic acid302-79-4all-trans-Retinoic acidVitamin A acidtrans-Retinoic acidATRARenovaRetin-AVesanoid
Molecular Weight
300.4 g/mol
Molecular Formula
C20H28O2
Molecular Formula
C20H28O2
Num Rotatable Bonds
5